DIRAC pam run in /home/milias/Work/qch/software/dirac/trunk/test/tutorial_W DIRAC serial starts by allocating 300000000 words (2288 MB) of memory DIRAC serial has no limitations in place for the amount of dynamically allocated memory Note: maximum allocatable memory for serial run can be set by pam --aw ******************************************************************************* * * * O U T P U T * * from * * * * @@@@@ @@ @@@@@ @@@@ @@@@@ * * @@ @@ @@ @@ @@ @@ @@ * * @@ @@ @@ @@@@@ @@@@@@ @@ * * @@ @@ @@ @@ @@ @@ @@ @@ * * @@@@@ @@ @@ @@ @@ @@ @@@@@ * * * * * %}ZS)S?$=$)]S?$%%>SS$%S$ZZ6cHHMHHHHHHHHMHHM&MHbHH6$L/:$)S6HMMMMMMMMMMMMMMMMMMMMMMR6M]&&$6HR$&6(i::::::|i|:::::::-:-::( $S?$$)$?$%?))?S/]#MMMMMMMMMMMMMMMMMMMMMMMMMMHM1HRH9R&$$$|):?:/://|:/::/:/.::.:$ SS$%%?$%((S)?Z[6MMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMM&HF$$&/)S?<~::!!:::::::/:-:|.S SS%%%%S$%%%$$MMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMHHHHHHM>?/S/:/:::`:/://:/::-::S ?$SSSS?%SS$)MMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMM/4?:S:/:::/:::/:/:::.::? 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((SSSS%:)!//i|$ MMMMMMMMMMMR&&RRRHR&&($(?:|i::- .:%&S&$[&H&`` ../>%;/?>??:<::>M MMMMMMMMMMMMS/}S$&&H&[$SS//:::.:. . . .v?://:M MMMMMMMMMMMM?}$/$$kMM&&$(%/?//:..`. .|//1d/`://?*/*/\"` ` .:/(SS$%(S%)):%M MMMMMMMMMMMM(}$$>&&MMHR#$S%%:?::.:|-.`:;&&b/D/$p=qpv//b/~` :/~~%%??$=$)Z$S+;M MMMMMMMMMMMM[|S$$Z1]MMMMD[$?$:>)/::: :/?:``???bD&{b<<-` .,:/)|SS(}Z/$$?/[&]HMMMMMMMH1[/7SS(?:/..-` ::/Sc,/_, _<$?SS%$S/&c&&$&>//$&Z$/?_.bHMMMMMMMMMMM&6HRM9H6]ZkM MMMMMMMMMMMMMMM/ `TMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMHMH6RH&R6&M MMMMMMMMMMMMMMMM -|?HMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMFHH6HMD&&M MMMMMMMMMMMMMMMMk ..:~?9MMMMMMMMMMMMM#`:MMMMMMMMMMMMMMMMMMMMMMMMMMMMM9MHkR6&FM MMMMMMMMMMMMMMMMM/ .-!:%$ZHMMMMMMMMMR` dMMMMMMMMMMMMMMMMMMMMMMMMMMMMM9MRMHH9&M MMMMMMMMMMMMMMMMMML,:.-|::/?&&MMMMMM` .MMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMHRMH&&6M MMMMMMMMMMMMMMMMMMMc%>/:::i<:SMMMMMMHdMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMHHM&969kM MMMMMMMMMMMMMMMMMMMMSS/$$/(|HMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMHH&HH&M MMMMMMMMMMMMMMMMMMMM6S/?/MMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMR96H1DR1M MMMMMMMMMMMMMMMMMMMMM&$MHMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMHMH691&&M MMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMH&R&9ZM MMMMMMMMMMMMMMMMMMMMMMMMMRHMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMH&96][6M MMMMMMMMMMMMMMMMMMMMMMMMp?:MMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMM96HH1][FM MMMMMMMMMMMMMMMMMMMMMMMM> -HMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMH&1k&$&M ******************************************************************************* * * * ========================================================= * * Program for Atomic and Molecular * * Direct Iterative Relativistic All-electron Calculations * * ========================================================= * * * * * * Written by: * * * * Hans Joergen Aa. Jensen University of Southern Denmark Denmark * * Radovan Bast KTH/PDC Stockholm Sweden * * Trond Saue Universite P. Sabatier, Toulouse France * * Lucas Visscher VU University Amsterdam Netherlands * * * * with contributions from: * * * * Vebjoern Bakken University of Oslo Norway * * Kenneth G. Dyall Schrodinger, Inc., Portland USA * * Sebastien Dubillard University of Strasbourg France * * Ulf Ekstroem University of Oslo Norway * * Ephraim Eliav University of Tel Aviv Israel * * Thomas Enevoldsen University of Southern Denmark Denmark * * Elke Fasshauer University of Heidelberg Germany * * Timo Fleig Universite P. Sabatier, Toulouse France * * Olav Fossgaard University of Tromsoe Norway * * Andre S. P. Gomes CNRS/Universite Lille 1 France * * Trygve Helgaker University of Oslo Norway * * Jon K. Laerdahl University of Oslo Norway * * Johan Henriksson Linkoeping University Sweden * * Miroslav Ilias Matej Bel University Slovakia * * Christoph R. Jacob Karlsruhe Institute of Technology Germany * * Stefan Knecht ETH Zuerich Switzerland * * Stanislav Komorovsky University of Tromsoe Norway * * Ossama Kullie University of Kassel Germany * * Christoffer V. Larsen University of Southern Denmark Denmark * * Yoon Sup Lee KAIST, Daejeon South Korea * * Huliyar S. Nataraj BME/Budapest Univ. Tech. & Econ. Hungary * * Patrick Norman Linkoeping University Sweden * * Malgorzata Olejniczak University of Warsaw Poland * * Jeppe Olsen Aarhus University Denmark * * Young Choon Park KAIST, Daejeon South Korea * * Jesper K. Pedersen University of Southern Denmark Denmark * * Markus Pernpointner University of Heidelberg Germany * * Kenneth Ruud University of Tromsoe Norway * * Pawel Salek Stockholm Inst. of Technology Sweden * * Bernd Schimmelpfennig Forschungszentrum Karlsruhe Germany * * Jetze Sikkema VU University Amsterdam Netherlands * * Andreas J. Thorvaldsen University of Tromsoe Norway * * Joern Thyssen University of Southern Denmark Denmark * * Joost van Stralen VU University Amsterdam Netherlands * * Sebastien Villaume Linkoeping University Sweden * * Olivier Visser University of Groningen Netherlands * * Toke Winther University of Southern Denmark Denmark * * Shigeyoshi Yamamoto Chukyo University Japan * * * * For the complete list of contributors to the DIRAC code see our * * website http://www.diracprogram.org * * * * This is an experimental code. The authors accept no responsibility * * for the performance of the code or for the correctness of the results. * * * * The code (in whole or part) is not to be reproduced for further * * distribution without the written permission of the authors or * * their representatives. * * * * If results obtained with this code are published, an * * appropriate citation would be: * * * * DIRAC, a relativistic ab initio electronic structure program, * * Release DIRAC13 (2013), * * written by L. Visscher, H. J. Aa. Jensen, R. Bast, and T. Saue, * * with contributions from V. Bakken, K. G. Dyall, S. Dubillard, * * U. Ekstroem, E. Eliav, T. Enevoldsen, E. Fasshauer, T. Fleig, * * O. Fossgaard, A. S. P. Gomes, T. Helgaker, J. K. Laerdahl, Y. S. Lee, * * J. Henriksson, M. Ilias, Ch. R. Jacob, S. Knecht, S. Komorovsky, * * O. Kullie, C. V. Larsen, H. S. Nataraj, P. Norman, G. Olejniczak, * * J. Olsen, Y. C. Park, J. K. Pedersen, M. Pernpointner, K. Ruud, * * P. Salek, B. Schimmelpfennig, J. Sikkema, A. J. Thorvaldsen, J. Thyssen, * * J. van Stralen, S. Villaume, O. Visser, T. Winther, and S. Yamamoto * * (see http://www.diracprogram.org). * * * ******************************************************************************* Binary information ------------------ Who compiled | milias Host | login System | Linux-2.6.32-431.5.1.el6.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /mnt/apps/intel/composer_xe_2013_sp1.1.106/bin/int | el64/ifort Fortran compiler version | ifort (IFORT) 14.0.1 20131008 C compiler | /mnt/apps/intel/composer_xe_2013_sp1.1.106/bin/int | el64/icc C compiler version | icc (ICC) 14.0.1 20131008 C++ compiler | /mnt/apps/intel/composer_xe_2013_sp1.1.106/bin/int | el64/icpc C++ compiler version | icpc (ICC) 14.0.1 20131008 BLAS | -Wl,--start-group;/mnt/apps/intel/mkl/lib/intel64/ | libmkl_intel_ilp64.so;/mnt/apps/intel/mkl/lib/inte | l64/libmkl_intel_thread.so;/mnt/apps/intel/mkl/lib | /intel64/libmkl_core.so;/usr/lib64/libpthread.so;/ | usr/lib64/libm.so;-openmp;-Wl,--end-group LAPACK | -Wl,--start-group;/mnt/apps/intel/mkl/lib/intel64/ | libmkl_lapack95_ilp64.a;/mnt/apps/intel/mkl/lib/in | tel64/libmkl_intel_ilp64.so;-openmp;-Wl,--end-grou | p Static linking | OFF Last Git revision | 06ac0af7f56b9d3ccb5469efc91a75a379fc7954 Configuration time | 2014-08-18 13:34:44.133994 Execution time and host ----------------------- Date and time (Linux) : Thu Aug 21 17:29:30 2014 Host name : comp04 Contents of the input file -------------------------- **DIRAC .TITLE W atom .WAVE FUNCTION .ANALYZE **INTEGRALS *READIN .UNCONTRACT **HAMILTONIAN .X2C *AMFI .AMFICH +4 **WAVE FUNCTION .SCF #.RESOLVE *SCF .MAXITR 55 # W(74 electrons): [Xe] 4f(14) 5d(4) 6s(2) .CLOSED SHELL ! [Xe] 4f(14) 6s(2) 30 40 .OPEN SHELL ! 5d(4) 1 4/10,0 .EVCCNV 1.0D-09 1.0D-07 # overlap selection to keep vectors in order according to previous W_4+ vectors .OVLSEL #.NODIIS #.DAMP #0.9 **ANALYZE .MULPOP *MULPOP .VECPOP 1..oo 1..oo *END OF $GOSCIP IPRNT=5 &END Contents of the molecule file ----------------------------- DIRAC W ATOM smallest basis set C 1 A 74. 1 W 0.000000 0.000000 0.000000 LARGE BASIS dyall.v2z FINISH ************************************************************************* ******************************** W atom ******************************** ************************************************************************* Jobs in this run: * Wave function * Analysis ************************************************************************** ************************** General DIRAC set-up ************************** ************************************************************************** CODATA Recommended Values of the Fundamental Physical Constants: 1998 Peter J. Mohr and Barry N. Taylor Journal of Physical and Chemical Reference Data, Vol. 28, No. 6, 1999 * The speed of light : 137.0359998 * Running in two-component mode * Direct evaluation of the following two-electron integrals: - LL-integrals * Spherical transformation embedded in MO-transformation for large components * Transformation to scalar RKB basis embedded in MO-transformation for small components * Thresholds for linear dependence: Large components: 1.00D-06 Small components: 1.00D-08 * General print level : 0 ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 Nuclear model: Gaussian charge distribution. Two-electron integrals not calculated. Ordinary (field-free non-relativistic) Hamiltonian integrals not calculated. Changes of defaults for READIN: ------------------------------- Uncontracted basis forced, irrespective of basis input file. ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- W ATOM smallest basis set Coordinates are entered in Angstroms and converted to atomic units. - Conversion factor : 1 bohr = 0.52917721 A Nuclear Gaussian exponent for atom of charge 74.000 : 1.4813689532D+08 SYMADD: Requested addition of symmetry -------------------------------------- Symmetry threshold: 0.50E-05 Original Coordinates -------------------- 74 0.00000000 0.00000000 0.00000000 1 Symmetry class found: D(oo,h) Centered and Rotated -------------------- 74 0.00000000 0.00000000 0.00000000 1 The following elements were found: X Y Z Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Full group is: D(oo,h) Represented as: D2h * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B3u k B2u j B1g i B1u i B2g j B3g k Au 1 QM-QM nuclear repulsion energy : 0.000000000000 Atoms and basis sets -------------------- Number of atom types: 1 Total number of atoms: 1 label atoms charge prim cont basis ---------------------------------------------------------------------- W 1 74 243 243 L - [24s19p12d9f|24s19p12d9f] ---------------------------------------------------------------------- 243 243 L - large components ---------------------------------------------------------------------- total: 1 74 243 243 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates --------------------- Total number of coordinates: 3 1 W x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 Cartesian coordinates xyz format (angstrom) ------------------------------------------- 1 W 0.0000000000 0.0000000000 0.0000000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 0 1 1 0 1 0 0 0 Symmetry 2 1 W x 1 Symmetry 3 2 W y 2 Symmetry 5 3 W z 3 Nuclear repulsion energy : 0.000000000000 GETLAB: AO-labels ----------------- * Large components: 20 1 L W 1 s 2 L W 1 px 3 L W 1 py 4 L W 1 pz 5 L W 1 dxx 6 L W 1 dxy 7 L W 1 dxz 8 L W 1 dyy 9 L W 1 dyz 10 L W 1 dzz 11 L W 1 fxxx 12 L W 1 fxxy 13 L W 1 fxxz 14 L W 1 fxyy 15 L W 1 fxyz 16 L W 1 fxzz 17 L W 1 fyyy 18 L W 1 fyyz 19 L W 1 fyzz 20 L W 1 fzzz * Small components: 0 GETLAB: SO-labels ----------------- * Large components: 20 1 L Ag W s 2 L Ag W dxx 3 L Ag W dyy 4 L Ag W dzz 5 L B3uW px 6 L B3uW fxxx 7 L B3uW fxyy 8 L B3uW fxzz 9 L B2uW py 10 L B2uW fxxy 11 L B2uW fyyy 12 L B2uW fyzz 13 L B1gW dxy 14 L B1uW pz 15 L B1uW fxxz 16 L B1uW fyyz 17 L B1uW fzzz 18 L B2gW dxz 19 L B3gW dyz 20 L Au W fxyz * Small components: 0 Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 60 46 46 12 46 12 12 9 Number of large orbitals in each symmetry: 60 46 46 12 46 12 12 9 Number of small orbitals in each symmetry: 0 0 0 0 0 0 0 0 * Large component functions Symmetry Ag ( 1) 24 functions: W s 12 functions: W dxx 12 functions: W dyy 12 functions: W dzz Symmetry B3u( 2) 19 functions: W px 9 functions: W fxxx 9 functions: W fxyy 9 functions: W fxzz Symmetry B2u( 3) 19 functions: W py 9 functions: W fxxy 9 functions: W fyyy 9 functions: W fyzz Symmetry B1g( 4) 12 functions: W dxy Symmetry B1u( 5) 19 functions: W pz 9 functions: W fxxz 9 functions: W fyyz 9 functions: W fzzz Symmetry B2g( 6) 12 functions: W dxz Symmetry B3g( 7) 12 functions: W dyz Symmetry Au ( 8) 9 functions: W fxyz *************************************************************************** *************************** Hamiltonian defined *************************** *************************************************************************** * Print level: 0 * Exact-Two-Component (X2C) Hamiltonian Reference: M. Ilias and T. Saue: "Implementation of an infinite-order two-component relativistic Hamiltonian by a simple one-step transformation." J. Chem. Phys., 126 (2007) 064102. additional reference for the new X2C module: S. Knecht and T. Saue: manuscript in preparation, Strasbourg 2010. * Running in two-component mode * Default integral flags passed to all modules - LL-integrals: 1 - LS-integrals: 0 - SS-integrals: 0 - GT-integrals: 0 * Basis set: - uncontracted large component basis set ******************************************************************************* ************************** AMFI/RELSCF input reading ************************** ******************************************************************************* =========================================================================== Set-up for AMFI/RELSCF calculations =========================================================================== * AMFI code print level: 0 * RELSCF code print level: 0 * RELSCF maximum number of iterations: 50 * AMFI mean-field summations on individual atoms are modified due to the artificial charge of the system: 4 * order of AMFI contributions to the X2C Hamiltonian: 2 --> adding spin-same orbit MFSSO2 terms. ************************************************************************** ************************** Wave function module ************************** ************************************************************************** Wave function types requested (in input order): HF Wave function jobs in execution order (expanded): * Hartree-Fock calculation =========================================================================== SCFINP: Set-up for Hartree-Fock calculation: =========================================================================== * Number of fermion irreps: 2 * Open shell SCF calculation using Average-of-Configuration * Shell specifications: Orbitals #electrons irrep 1 irrep 2 f a alpha ---------- ------- ------- ------- ------- ------- Closed shell 70 15 20 1.0000 1.0000 0.0000 Open shell no. 1 4.00 5 0 0.4000 0.8333 0.2778 ---------------------------------------------------------------------------- Total 74.00 20 20 f is the fraction occupation; a and alpha open shell coupling coefficients. * Bare nucleus screening correction used for start guess * General print level : 0 ***** INITIAL TRIAL SCF FUNCTION ***** * Trial vectors read from file DFCOEF ***** SCF CONVERGENCE CRITERIA ***** * Convergence on norm of error vector (gradient). Desired convergence:1.000D-09 Allowed convergence:1.000D-07 ***** CONVERGENCE CONTROL ***** * Fock matrix constructed using differential density matrix with optimal parameter. * DIIS (in MO basis) * DIIS will be activated when convergence reaches : 1.00D+20 - Maximum size of B-matrix: 10 * Damping of Fock matrix when DIIS is not activated. Weight of old matrix : 0.250 * Maximum number of SCF iterations : 55 * No quadratic convergent Hartree-Fock * Vector selection based on overlap (dynamic update of overlap-selection matrix) * Contributions from 2-electron integrals to Fock matrix: LL-integrals. ---> this is default setting from Hamiltonian input * NB!!! No e-p rotations in 2nd order optimization. ***** OUTPUT CONTROL ***** * Only electron eigenvalues written out. *************************************************************************** ***************************** Analysis module ***************************** *************************************************************************** Jobs in this run: * Mulliken population analysis =========================================================================== POPINP: Mulliken population analysis =========================================================================== * Gross populations * Label definitions based on SO-labels * Number of spinors analyzed: - Orbitals in fermion ircop E1g :1..oo - Orbitals in fermion ircop E1u :1..oo * Print level: 1 ******************************************************************************** *************************** Input consistency checks *************************** ******************************************************************************** ************************************************************************* ************************ End of input processing ************************ ************************************************************************* ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- W ATOM smallest basis set Coordinates are entered in Angstroms and converted to atomic units. - Conversion factor : 1 bohr = 0.52917721 A Nuclear Gaussian exponent for atom of charge 74.000 : 1.4813689532D+08 SYMADD: Requested addition of symmetry -------------------------------------- Symmetry threshold: 0.50E-05 Original Coordinates -------------------- 74 0.00000000 0.00000000 0.00000000 1 Symmetry class found: D(oo,h) Centered and Rotated -------------------- 74 0.00000000 0.00000000 0.00000000 1 The following elements were found: X Y Z Symmetry Operations ------------------- Symmetry operations: 3 SYMGRP:Point group information ------------------------------ Full group is: D(oo,h) Represented as: D2h * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag ************************** *** Output from DBLGRP *** ************************** * Two fermion irreps: E1g E1u * Real group. NZ = 1 * Direct product decomposition: E1g x E1g : Ag + B1g + B2g + B3g E1u x E1g : Au + B1u + B2u + B3u E1u x E1u : Ag + B1g + B2g + B3g Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) | Quaternion symmetries --------------------- Rep T(+) ----------------------------- Ag 1 B3u k B2u j B1g i B1u i B2g j B3g k Au 1 QM-QM nuclear repulsion energy : 0.000000000000 Atoms and basis sets -------------------- Number of atom types: 1 Total number of atoms: 1 label atoms charge prim cont basis ---------------------------------------------------------------------- W 1 74 243 243 L - [24s19p12d9f|24s19p12d9f] ---------------------------------------------------------------------- 243 243 L - large components 550 550 S - small components ---------------------------------------------------------------------- total: 1 74 793 793 Cartesian basis used. Threshold for integrals (to be written to file): 1.00D-15 References for the basis sets ----------------------------- Atom type 1 1s-3s: K.G. Dyall, unpublished 4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638. 2p-3p: K.G. Dyall, unpublished 4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366; revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441. 7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172. 3d: K.G. Dyall and A.S.P. Gomes, unpublished. 4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483. 5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403; revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97. Cartesian Coordinates --------------------- Total number of coordinates: 3 1 W x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 Cartesian coordinates xyz format (angstrom) ------------------------------------------- 1 W 0.0000000000 0.0000000000 0.0000000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 0 1 1 0 1 0 0 0 Symmetry 2 1 W x 1 Symmetry 3 2 W y 2 Symmetry 5 3 W z 3 Nuclear repulsion energy : 0.000000000000 Nuclear contribution to dipole moments -------------------------------------- All components zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 12(Proj: 12, Lindep: 0) Smin: 0.21E-03 L B1g * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.10E-01 L B2g * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.10E-01 L B3g * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.10E-01 S B3u * Deleted: 12(Proj: 12, Lindep: 0) Smin: 0.92E-07 S B2u * Deleted: 12(Proj: 12, Lindep: 0) Smin: 0.92E-07 S B1u * Deleted: 12(Proj: 12, Lindep: 0) Smin: 0.92E-07 S Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.23E-01 L B3u * Deleted: 9(Proj: 9, Lindep: 0) Smin: 0.19E-02 L B2u * Deleted: 9(Proj: 9, Lindep: 0) Smin: 0.19E-02 L B1u * Deleted: 9(Proj: 9, Lindep: 0) Smin: 0.19E-02 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.37E-01 S Ag * Deleted: 55(Proj: 55, Lindep: 0) Smin: 0.77E-06 S B1g * Deleted: 9(Proj: 9, Lindep: 0) Smin: 0.38E-06 S B2g * Deleted: 9(Proj: 9, Lindep: 0) Smin: 0.38E-06 S B3g * Deleted: 9(Proj: 9, Lindep: 0) Smin: 0.38E-06 >>> Time used in Lwdn_a is 0.18 seconds ********************************************************************* *** Entering the Exact-Two-Component (X2C) interface in DIRAC *** *** *** *** library version: 1.2 (August 2013) *** *** *** *** authors: - Stefan Knecht *** *** - Trond Saue *** *** contributors: - Hans Joergen Aagaard Jensen *** *** - Michal Repisky *** *** - Miroslav Ilias *** *** features: - X2C *** *** - X2C-atomic/fragment (X2C-LU) *** *** - X2C-spinfree *** *** - X2C-molecular-mean-field (X2Cmmf) *** *** *** *** Universities of *** *** Zuerich, Toulouse, Odense, Banska Bystrica and Tromsoe *** *** *** *** contact: stefan.knecht@phys.chem.ethz.ch *** ********************************************************************* *** chosen path in X2C module: molecular X2C (with spin-orbit contributions) Output from MODHAM ------------------ * Applied strict kinetic balance ! SLSORT branch 2... Output from AMFIIN ------------------ The total nonzero charge of the system: 4 factor is : 4.00000000000000 1 .atom-nucleus charge: 74 partial charge: 4.00000000000000 Sum of all charges (real): 4.00000000000000 Total charge of the system is : 4 *** number of unique nuclei (from file MNF.INP): 1 *** calculate AMFI for atom type 1 with atomic charge 74 *** number of nuclei with identical atom type: 1 unique nuclei index: 1 *** file with AMFI integrals for this center: AOPROPER_MNF.74.1 ATOMIC NO-PAIR SO-MF CODE starts -------------------------------- Douglas-Kroll type operators charge on the calculated atom: 4 Mean-field summation for electrons #: 70 ...electronic occupation of Yb: [Xe]6s^2 4f^14 **** Written to the file TOSCF for "relscf" **** charge: 74.000 nprimit: 24 19 12 9 closed sh.: 6 4 2 1 open sh.: 0 0 0 0 *** PROGRAM AT34 - ALLIANT - @V *** ----------------------------------- SYMMETRY SPECIES S P D F NUMBER OF BASIS FUNCTIONS: 24 19 12 9 NUMBER OF CLOSED SHELLS : 6 4 2 1 OPEN SHELL OCCUPATION : 0 0 0 0 1. iteration, total energy: 0.000000000000 2. iteration, total energy: -11757.850041176374 3. iteration, total energy: -14577.437864305703 4. iteration, total energy: -14586.333299861359 5. iteration, total energy: -15098.797556095780 6. iteration, total energy: -15266.146792978087 7. iteration, total energy: -15238.427439690393 8. iteration, total energy: -15252.170806000078 9. iteration, total energy: -15260.553427085115 10. iteration, total energy: -15275.892371803486 11. iteration, total energy: -15273.464641818182 12. iteration, total energy: -15275.244107204955 13. iteration, total energy: -15283.344050642207 14. iteration, total energy: -15283.566889660711 15. iteration, total energy: -15283.572048798578 16. iteration, total energy: -15283.572888117142 17. iteration, total energy: -15283.590849243066 18. iteration, total energy: -15283.590850289163 19. iteration, total energy: -15283.590850570145 20. iteration, total energy: -15283.590850247057 21. iteration, total energy: -15283.590851236193 21. iteration, total energy: -15283.590850832074 ### NON-RELATIVISTIC APPROX. ### 21 -0.1528359085D+05 -0.3056697850D+05 0.1528338764D+05 -0.2000013296D+01 1. iteration, total energy: -15720.647345299152 2. iteration, total energy: -16122.579528727671 3. iteration, total energy: -16122.876500216749 4. iteration, total energy: -16122.859827206430 5. iteration, total energy: -16123.703105031200 6. iteration, total energy: -16123.705056790855 7. iteration, total energy: -16123.704982211973 8. iteration, total energy: -16123.704857068860 9. iteration, total energy: -16123.706302652259 10. iteration, total energy: -16123.706302095470 11. iteration, total energy: -16123.706302011542 12. iteration, total energy: -16123.706301898008 13. iteration, total energy: -16123.706303538140 14. iteration, total energy: -16123.706303053346 15. iteration, total energy: -16123.706303053481 16. iteration, total energy: -16123.706303053121 17. iteration, total energy: -16123.706303538616 17. iteration, total energy: -16123.706303054205 ### EV OPERATOR RESULT ### 17 -0.1612370630D+05 -0.3440970193D+05 0.1828599563D+05 -0.1881751622D+01 *** AMFIIN: ADDING nucleus 1 with charge 74 to the BSSn Hamiltonian. ********************************************************************* *** X2C transformation ended properly. *** *** Calculation continues in two-component mode. *** ********************************************************************* >>> Time used in mk_h2c is 1 minute 2 seconds Coordinates are entered in Angstroms and converted to atomic units. - Conversion factor : 1 bohr = 0.52917721 A Nuclear Gaussian exponent for atom of charge 74.000 : 1.4813689532D+08 SYMADD: Requested addition of symmetry -------------------------------------- Symmetry threshold: 0.50E-05 Original Coordinates -------------------- 74 0.00000000 0.00000000 0.00000000 1 Symmetry class found: D(oo,h) Centered and Rotated -------------------- 74 0.00000000 0.00000000 0.00000000 1 The following elements were found: X Y Z Nuclear contribution to dipole moments -------------------------------------- All components zero by symmetry Generating Lowdin canonical matrix: ----------------------------------- L Ag * Deleted: 12(Proj: 12, Lindep: 0) Smin: 0.21E-03 L B1g * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.10E-01 L B2g * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.10E-01 L B3g * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.10E-01 L B3u * Deleted: 9(Proj: 9, Lindep: 0) Smin: 0.19E-02 L B2u * Deleted: 9(Proj: 9, Lindep: 0) Smin: 0.19E-02 L B1u * Deleted: 9(Proj: 9, Lindep: 0) Smin: 0.19E-02 L Au * Deleted: 0(Proj: 0, Lindep: 0) Smin: 0.37E-01 >>> Time used in Lwdn_b is 0.15 seconds Output from LINSYM ------------------ Parity MJ Functions(total) Functions(LC) Functions(SC) 1 1/2 48 48 0 1 -3/2 24 24 0 1 5/2 12 12 0 -1 1/2 56 56 0 -1 -3/2 37 37 0 -1 5/2 18 18 0 -1 -7/2 9 9 0 ********************************************************************** ************************* Orbital dimensions ************************* ********************************************************************** Irrep 1 Irrep 2 Sum No. of electronic orbitals (NESH): 84 120 204 No. of positronic orbitals (NPSH): 0 0 0 Total no. of orbitals (NORB): 84 120 204 >>> Time used in PAMSET is 1 minute 18 seconds ******************************************************************************* *********************** X2C relativistic HF calculation *********************** ******************************************************************************* ########## START ITERATION NO. 1 ########## Thu Aug 21 17:29:39 2014 * REACMO: Coefficients read from file DFCOEF - Total energy: -16146.0759572369170 * Heading :W atom Thu Aug 21 17:29:26 2014 * GETGAB: label "GABAO1XX" not found; calling GABGEN. SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 2.78% 20.22% 6.04% 32.31% 25.93206024s SMOSEL: Reordered (electronic) vectors in fermion ircop 1 --------------------------------------------------------- 7 --> 6 OVERLAP: 0.9999996518 6 --> 7 OVERLAP: 0.9999996518 14 --> 13 OVERLAP: 0.9999488952 13 --> 14 OVERLAP: 0.9999488952 17 --> 16 OVERLAP: 0.9120283824 16 --> 17 OVERLAP: 0.9120283824 23 --> 22 OVERLAP: 0.8826756799 24 --> 23 OVERLAP: 0.8826756799 25 --> 24 OVERLAP: 0.8889512865 26 --> 25 OVERLAP: 0.8889512864 27 --> 26 OVERLAP: 0.8889512865 22 --> 27 OVERLAP: 0.5187877975 30 --> 29 OVERLAP: 0.9619147347 29 --> 30 OVERLAP: 0.9619147347 32 --> 31 OVERLAP: 0.9663890940 33 --> 32 OVERLAP: 0.9663890939 31 --> 33 OVERLAP: 0.9663890940 35 --> 34 OVERLAP: 0.9990485397 34 --> 35 OVERLAP: 0.9990485397 37 --> 36 OVERLAP: 0.9991179434 38 --> 37 OVERLAP: 0.9991179434 36 --> 38 OVERLAP: 0.9991179434 41 --> 40 OVERLAP: 0.9999744108 40 --> 41 OVERLAP: 0.9999744108 43 --> 42 OVERLAP: 0.9999759804 42 --> 43 OVERLAP: 0.9999759804 47 --> 46 OVERLAP: 0.9999987889 46 --> 47 OVERLAP: 0.9999987889 50 --> 49 OVERLAP: 0.9999988563 49 --> 50 OVERLAP: 0.9999988563 53 --> 52 OVERLAP: 0.9999999265 52 --> 53 OVERLAP: 0.9999999265 SMOSEL: Reordered (electronic) vectors in fermion ircop 2 --------------------------------------------------------- 3 --> 2 OVERLAP: 0.9999999948 2 --> 3 OVERLAP: 0.9999999948 6 --> 5 OVERLAP: 0.9999996533 5 --> 6 OVERLAP: 0.9999996533 9 --> 8 OVERLAP: 0.9999832162 8 --> 9 OVERLAP: 0.9999832162 15 --> 11 OVERLAP: 0.9983199880 13 --> 12 OVERLAP: 0.9983199880 14 --> 13 OVERLAP: 0.9983199880 16 --> 14 OVERLAP: 0.9981204097 18 --> 15 OVERLAP: 0.9981204097 17 --> 16 OVERLAP: 0.9981204097 19 --> 17 OVERLAP: 0.9981204097 11 --> 18 OVERLAP: 0.9894009722 12 --> 19 OVERLAP: 0.9894009722 24 --> 21 OVERLAP: 0.6829426542 25 --> 22 OVERLAP: 0.6829426544 27 --> 23 OVERLAP: 0.9165009466 26 --> 24 OVERLAP: 0.9165009466 28 --> 25 OVERLAP: 0.9165009466 29 --> 26 OVERLAP: 0.9164222902 32 --> 27 OVERLAP: 0.9164222902 31 --> 28 OVERLAP: 0.9164222902 30 --> 29 OVERLAP: 0.9164222902 23 --> 30 OVERLAP: 0.6826387993 21 --> 31 OVERLAP: 0.7200964507 22 --> 32 OVERLAP: 0.7200964509 38 --> 37 OVERLAP: 0.9084799214 37 --> 38 OVERLAP: 0.9084799214 42 --> 41 OVERLAP: 0.9451822840 41 --> 42 OVERLAP: 0.9451822840 44 --> 43 OVERLAP: 0.9916078601 43 --> 44 OVERLAP: 0.9916078601 47 --> 46 OVERLAP: 0.9917500642 48 --> 47 OVERLAP: 0.9917500642 46 --> 48 OVERLAP: 0.9917500642 52 --> 51 OVERLAP: 0.9992254892 51 --> 52 OVERLAP: 0.9992254892 54 --> 53 OVERLAP: 0.9994748076 55 --> 54 OVERLAP: 0.9994748076 53 --> 55 OVERLAP: 0.9994748076 59 --> 56 OVERLAP: 0.9994813564 58 --> 57 OVERLAP: 0.9994813564 56 --> 58 OVERLAP: 0.9994813564 57 --> 59 OVERLAP: 0.9994813564 61 --> 60 OVERLAP: 0.9999687464 62 --> 61 OVERLAP: 0.9999687464 60 --> 62 OVERLAP: 0.9999687464 65 --> 63 OVERLAP: 0.9999692975 63 --> 64 OVERLAP: 0.9999692975 66 --> 65 OVERLAP: 0.9999692975 64 --> 66 OVERLAP: 0.9999692975 69 --> 68 OVERLAP: 0.9999812992 68 --> 69 OVERLAP: 0.9999812992 76 --> 74 OVERLAP: 0.9999982047 74 --> 76 OVERLAP: 0.9999982047 79 --> 78 OVERLAP: 0.9999992420 78 --> 79 OVERLAP: 0.9999992420 81 --> 80 OVERLAP: 0.9999999075 80 --> 81 OVERLAP: 0.9999999075 84 --> 83 OVERLAP: 0.9999999107 86 --> 84 OVERLAP: 0.9999999107 83 --> 86 OVERLAP: 0.9999999107 89 --> 88 OVERLAP: 0.9999999602 88 --> 89 OVERLAP: 0.9999999602 92 --> 91 OVERLAP: 0.9999999970 91 --> 92 OVERLAP: 0.9999999970 99 --> 98 OVERLAP: 0.9999999979 98 --> 99 OVERLAP: 0.9999999979 102 --> 101 OVERLAP: 0.9999999999 101 --> 102 OVERLAP: 0.9999999999 105 --> 104 OVERLAP: 1.0000000000 104 --> 105 OVERLAP: 1.0000000000 It. 1 -16149.30402381 1.61D+04 0.00D+00 1.72D+00 32.83400800s LL Thu Aug 21 ########## START ITERATION NO. 2 ########## Thu Aug 21 17:29:42 2014 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 3.13% 19.97% 6.02% 32.44% 24.65924835s SMOSEL: Reordered (electronic) vectors in fermion ircop 1 --------------------------------------------------------- 7 --> 6 OVERLAP: 0.9999969089 6 --> 7 OVERLAP: 0.9999969089 14 --> 13 OVERLAP: 0.9996885645 13 --> 14 OVERLAP: 0.9996885645 19 --> 18 OVERLAP: 0.9835266839 18 --> 19 OVERLAP: 0.9835266839 23 --> 22 OVERLAP: 0.9785686221 24 --> 23 OVERLAP: 0.9785686221 27 --> 24 OVERLAP: 0.9804670334 26 --> 25 OVERLAP: 0.9804670334 25 --> 26 OVERLAP: 0.9804670334 22 --> 27 OVERLAP: 0.8806716233 32 --> 31 OVERLAP: 0.9918931451 31 --> 32 OVERLAP: 0.9918931451 37 --> 36 OVERLAP: 0.9988675770 36 --> 37 OVERLAP: 0.9988675770 43 --> 42 OVERLAP: 0.9998997916 42 --> 43 OVERLAP: 0.9998997916 47 --> 46 OVERLAP: 0.9999923568 46 --> 47 OVERLAP: 0.9999923568 49 --> 48 OVERLAP: 0.9999927881 48 --> 49 OVERLAP: 0.9999927881 55 --> 54 OVERLAP: 0.9999996030 54 --> 55 OVERLAP: 0.9999996030 SMOSEL: Reordered (electronic) vectors in fermion ircop 2 --------------------------------------------------------- 6 --> 5 OVERLAP: 0.9999976905 5 --> 6 OVERLAP: 0.9999976905 13 --> 12 OVERLAP: 0.9970014478 12 --> 13 OVERLAP: 0.9970014478 16 --> 14 OVERLAP: 0.9967846779 14 --> 15 OVERLAP: 0.9967846779 15 --> 16 OVERLAP: 0.9967846779 25 --> 21 OVERLAP: 0.9161176291 24 --> 22 OVERLAP: 0.9161176290 27 --> 23 OVERLAP: 0.9939362720 26 --> 24 OVERLAP: 0.9939362720 28 --> 25 OVERLAP: 0.9939362720 30 --> 26 OVERLAP: 0.9930279764 32 --> 27 OVERLAP: 0.9930279764 31 --> 28 OVERLAP: 0.9930279764 23 --> 30 OVERLAP: 0.9966619735 21 --> 31 OVERLAP: 0.9221638845 22 --> 32 OVERLAP: 0.9221638844 34 --> 33 OVERLAP: 0.9882728492 33 --> 34 OVERLAP: 0.9882728492 38 --> 36 OVERLAP: 0.9874048219 36 --> 37 OVERLAP: 0.9874048219 37 --> 38 OVERLAP: 0.9874048219 42 --> 41 OVERLAP: 0.9912444591 41 --> 42 OVERLAP: 0.9912444591 45 --> 43 OVERLAP: 0.9940474159 43 --> 44 OVERLAP: 0.9940474159 44 --> 45 OVERLAP: 0.9940474159 49 --> 46 OVERLAP: 0.9942090184 46 --> 48 OVERLAP: 0.9942090184 48 --> 49 OVERLAP: 0.9942090184 52 --> 51 OVERLAP: 0.9991238737 51 --> 52 OVERLAP: 0.9991238737 54 --> 53 OVERLAP: 0.9988783828 55 --> 54 OVERLAP: 0.9988783828 53 --> 55 OVERLAP: 0.9988783828 59 --> 56 OVERLAP: 0.9988811679 58 --> 57 OVERLAP: 0.9988811679 56 --> 58 OVERLAP: 0.9988811679 57 --> 59 OVERLAP: 0.9988811679 61 --> 60 OVERLAP: 0.9998514783 62 --> 61 OVERLAP: 0.9998514783 60 --> 62 OVERLAP: 0.9998514783 66 --> 63 OVERLAP: 0.9998539580 63 --> 64 OVERLAP: 0.9998539580 64 --> 66 OVERLAP: 0.9998539580 69 --> 68 OVERLAP: 0.9999320010 68 --> 69 OVERLAP: 0.9999320010 72 --> 70 OVERLAP: 0.9999875564 70 --> 71 OVERLAP: 0.9999875564 71 --> 72 OVERLAP: 0.9999875564 76 --> 73 OVERLAP: 0.9999878930 75 --> 74 OVERLAP: 0.9999878930 73 --> 75 OVERLAP: 0.9999878930 74 --> 76 OVERLAP: 0.9999878930 81 --> 80 OVERLAP: 0.9999993945 80 --> 81 OVERLAP: 0.9999993945 86 --> 84 OVERLAP: 0.9999994123 84 --> 86 OVERLAP: 0.9999994123 92 --> 91 OVERLAP: 0.9999999851 91 --> 92 OVERLAP: 0.9999999851 96 --> 95 OVERLAP: 0.9999999859 95 --> 96 OVERLAP: 0.9999999859 102 --> 101 OVERLAP: 0.9999999994 101 --> 102 OVERLAP: 0.9999999994 105 --> 104 OVERLAP: 1.0000000000 104 --> 105 OVERLAP: 1.0000000000 >>> Total wall time: 0.00000000s >>> Total CPU time :26.49697200s ########## END ITERATION NO. 2 ########## Thu Aug 21 17:29:42 2014 It. 2 -16149.72801014 4.24D-01 -2.11D+00 2.39D+00 26.49697200s LL Thu Aug 21 ########## START ITERATION NO. 3 ########## Thu Aug 21 17:29:44 2014 3 *** Differential density matrix. DCOVLP = 1.0314 3 *** Differential density matrix. DVOVLP( 1) = 0.9892 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 3.60% 22.94% 5.96% 31.54% 23.79138184s SMOSEL: Reordered (electronic) vectors in fermion ircop 1 --------------------------------------------------------- 5 --> 4 OVERLAP: 0.9999986491 4 --> 5 OVERLAP: 0.9999986491 8 --> 7 OVERLAP: 0.9999985022 7 --> 8 OVERLAP: 0.9999985022 14 --> 13 OVERLAP: 0.9999033539 13 --> 14 OVERLAP: 0.9999033539 19 --> 18 OVERLAP: 0.9989324700 18 --> 19 OVERLAP: 0.9989324700 24 --> 22 OVERLAP: 0.9986580895 27 --> 24 OVERLAP: 0.9987679695 22 --> 27 OVERLAP: 0.9945833049 32 --> 31 OVERLAP: 0.9990044046 31 --> 32 OVERLAP: 0.9990044046 37 --> 36 OVERLAP: 0.9997672493 36 --> 37 OVERLAP: 0.9997672493 41 --> 40 OVERLAP: 0.9999644412 40 --> 41 OVERLAP: 0.9999644412 43 --> 42 OVERLAP: 0.9999657994 42 --> 43 OVERLAP: 0.9999657994 50 --> 48 OVERLAP: 0.9999969603 48 --> 50 OVERLAP: 0.9999969603 53 --> 52 OVERLAP: 0.9999998128 52 --> 53 OVERLAP: 0.9999998128 56 --> 54 OVERLAP: 0.9999998253 54 --> 56 OVERLAP: 0.9999998253 59 --> 58 OVERLAP: 0.9999999914 58 --> 59 OVERLAP: 0.9999999914 SMOSEL: Reordered (electronic) vectors in fermion ircop 2 --------------------------------------------------------- 6 --> 5 OVERLAP: 0.9999988697 5 --> 6 OVERLAP: 0.9999988697 12 --> 11 OVERLAP: 0.9993753475 11 --> 12 OVERLAP: 0.9993753475 16 --> 14 OVERLAP: 0.9993444630 14 --> 16 OVERLAP: 0.9993444630 25 --> 21 OVERLAP: 0.9960250770 24 --> 22 OVERLAP: 0.9960250770 27 --> 23 OVERLAP: 0.9996269030 26 --> 24 OVERLAP: 0.9996269030 28 --> 25 OVERLAP: 0.9996269030 32 --> 26 OVERLAP: 0.9995966226 30 --> 27 OVERLAP: 0.9995966226 31 --> 28 OVERLAP: 0.9995966226 23 --> 30 OVERLAP: 0.9983142328 21 --> 31 OVERLAP: 0.9964164951 22 --> 32 OVERLAP: 0.9964164951 34 --> 33 OVERLAP: 0.9988697266 33 --> 34 OVERLAP: 0.9988697266 38 --> 36 OVERLAP: 0.9988261569 36 --> 37 OVERLAP: 0.9988261569 39 --> 38 OVERLAP: 0.9988261569 37 --> 39 OVERLAP: 0.9988261569 42 --> 41 OVERLAP: 0.9991475354 41 --> 42 OVERLAP: 0.9991475354 45 --> 43 OVERLAP: 0.9990821784 43 --> 45 OVERLAP: 0.9990821784 49 --> 46 OVERLAP: 0.9990819398 48 --> 47 OVERLAP: 0.9990819398 46 --> 48 OVERLAP: 0.9990819398 47 --> 49 OVERLAP: 0.9990819398 52 --> 51 OVERLAP: 0.9998258220 51 --> 52 OVERLAP: 0.9998258220 54 --> 53 OVERLAP: 0.9997169405 55 --> 54 OVERLAP: 0.9997169405 53 --> 55 OVERLAP: 0.9997169405 59 --> 56 OVERLAP: 0.9997178709 58 --> 57 OVERLAP: 0.9997178709 56 --> 58 OVERLAP: 0.9997178709 57 --> 59 OVERLAP: 0.9997178709 62 --> 60 OVERLAP: 0.9999478054 60 --> 62 OVERLAP: 0.9999478054 66 --> 63 OVERLAP: 0.9999484275 63 --> 64 OVERLAP: 0.9999484275 64 --> 66 OVERLAP: 0.9999484275 69 --> 68 OVERLAP: 0.9999769530 68 --> 69 OVERLAP: 0.9999769530 72 --> 70 OVERLAP: 0.9999947376 70 --> 71 OVERLAP: 0.9999947376 71 --> 72 OVERLAP: 0.9999947376 76 --> 73 OVERLAP: 0.9999948710 75 --> 74 OVERLAP: 0.9999948710 73 --> 75 OVERLAP: 0.9999948710 74 --> 76 OVERLAP: 0.9999948710 81 --> 80 OVERLAP: 0.9999997279 80 --> 81 OVERLAP: 0.9999997279 86 --> 84 OVERLAP: 0.9999997366 84 --> 86 OVERLAP: 0.9999997366 92 --> 91 OVERLAP: 0.9999999935 91 --> 92 OVERLAP: 0.9999999935 95 --> 93 OVERLAP: 0.9999999938 93 --> 94 OVERLAP: 0.9999999938 96 --> 95 OVERLAP: 0.9999999938 94 --> 96 OVERLAP: 0.9999999938 102 --> 101 OVERLAP: 0.9999999998 101 --> 102 OVERLAP: 0.9999999998 105 --> 104 OVERLAP: 1.0000000000 104 --> 105 OVERLAP: 1.0000000000 >>> Total wall time: 2min 8.000s >>> Total CPU time :25.45913000s ########## END ITERATION NO. 3 ########## Thu Aug 21 17:29:44 2014 It. 3 -16149.71900471 -9.01D-03 2.19D+00 3.11D+00 DIIS 2 25.45913000s LL Thu Aug 21 ########## START ITERATION NO. 4 ########## Thu Aug 21 17:29:47 2014 4 *** Differential density matrix. DCOVLP = 0.9845 4 *** Differential density matrix. DVOVLP( 1) = 0.9928 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 4.28% 23.73% 6.11% 31.38% 23.89335632s SMOSEL: Reordered (electronic) vectors in fermion ircop 1 --------------------------------------------------------- 7 --> 6 OVERLAP: 0.9999999985 6 --> 7 OVERLAP: 0.9999999985 11 --> 10 OVERLAP: 0.9999996032 10 --> 11 OVERLAP: 0.9999996032 13 --> 12 OVERLAP: 0.9999995202 12 --> 13 OVERLAP: 0.9999995202 17 --> 16 OVERLAP: 0.9999841034 16 --> 17 OVERLAP: 0.9999841034 20 --> 18 OVERLAP: 0.9999777971 18 --> 20 OVERLAP: 0.9999777971 23 --> 22 OVERLAP: 0.9999554611 24 --> 23 OVERLAP: 0.9999554611 26 --> 24 OVERLAP: 0.9999572269 27 --> 25 OVERLAP: 0.9999572269 25 --> 26 OVERLAP: 0.9999572269 22 --> 27 OVERLAP: 0.9993510745 32 --> 31 OVERLAP: 0.9999455087 31 --> 32 OVERLAP: 0.9999455087 35 --> 34 OVERLAP: 0.9999948543 34 --> 35 OVERLAP: 0.9999948543 38 --> 36 OVERLAP: 0.9999951846 36 --> 38 OVERLAP: 0.9999951846 44 --> 42 OVERLAP: 0.9999998631 42 --> 44 OVERLAP: 0.9999998631 50 --> 48 OVERLAP: 0.9999999971 48 --> 49 OVERLAP: 0.9999999971 49 --> 50 OVERLAP: 0.9999999971 53 --> 52 OVERLAP: 0.9999999997 52 --> 53 OVERLAP: 0.9999999997 56 --> 54 OVERLAP: 0.9999999997 54 --> 56 OVERLAP: 0.9999999997 59 --> 58 OVERLAP: 1.0000000000 58 --> 59 OVERLAP: 1.0000000000 68 --> 67 OVERLAP: 1.0000000000 67 --> 68 OVERLAP: 1.0000000000 74 --> 73 OVERLAP: 1.0000000000 73 --> 74 OVERLAP: 1.0000000000 SMOSEL: Reordered (electronic) vectors in fermion ircop 2 --------------------------------------------------------- 6 --> 5 OVERLAP: 0.9999999987 5 --> 6 OVERLAP: 0.9999999987 9 --> 8 OVERLAP: 0.9999998597 8 --> 9 OVERLAP: 0.9999998597 13 --> 11 OVERLAP: 0.9999931331 11 --> 12 OVERLAP: 0.9999931331 12 --> 13 OVERLAP: 0.9999931331 17 --> 14 OVERLAP: 0.9999926553 18 --> 15 OVERLAP: 0.9999926553 19 --> 17 OVERLAP: 0.9999926553 14 --> 18 OVERLAP: 0.9999812211 15 --> 19 OVERLAP: 0.9999812211 25 --> 21 OVERLAP: 0.9997212936 24 --> 22 OVERLAP: 0.9997212936 27 --> 23 OVERLAP: 0.9999662449 26 --> 24 OVERLAP: 0.9999662449 28 --> 25 OVERLAP: 0.9999662449 32 --> 26 OVERLAP: 0.9999658781 30 --> 27 OVERLAP: 0.9999658781 31 --> 28 OVERLAP: 0.9999658781 23 --> 30 OVERLAP: 0.9994161510 21 --> 31 OVERLAP: 0.9997501427 22 --> 32 OVERLAP: 0.9997501427 37 --> 36 OVERLAP: 0.9999382902 39 --> 37 OVERLAP: 0.9999382902 36 --> 39 OVERLAP: 0.9999382902 42 --> 41 OVERLAP: 0.9999487710 41 --> 42 OVERLAP: 0.9999487710 45 --> 43 OVERLAP: 0.9999712107 43 --> 45 OVERLAP: 0.9999712107 49 --> 46 OVERLAP: 0.9999712866 48 --> 47 OVERLAP: 0.9999712866 46 --> 48 OVERLAP: 0.9999712866 47 --> 49 OVERLAP: 0.9999712866 54 --> 53 OVERLAP: 0.9999964766 55 --> 54 OVERLAP: 0.9999964766 53 --> 55 OVERLAP: 0.9999964766 58 --> 57 OVERLAP: 0.9999965328 59 --> 58 OVERLAP: 0.9999965328 57 --> 59 OVERLAP: 0.9999965328 62 --> 60 OVERLAP: 0.9999998209 60 --> 62 OVERLAP: 0.9999998209 66 --> 63 OVERLAP: 0.9999998247 63 --> 64 OVERLAP: 0.9999998247 64 --> 66 OVERLAP: 0.9999998247 69 --> 68 OVERLAP: 0.9999999015 68 --> 69 OVERLAP: 0.9999999015 72 --> 70 OVERLAP: 0.9999999949 70 --> 71 OVERLAP: 0.9999999949 71 --> 72 OVERLAP: 0.9999999949 76 --> 73 OVERLAP: 0.9999999950 75 --> 74 OVERLAP: 0.9999999950 74 --> 75 OVERLAP: 0.9999999950 73 --> 76 OVERLAP: 0.9999999950 79 --> 78 OVERLAP: 0.9999999980 78 --> 79 OVERLAP: 0.9999999980 81 --> 80 OVERLAP: 0.9999999997 80 --> 81 OVERLAP: 0.9999999997 85 --> 83 OVERLAP: 0.9999999997 86 --> 84 OVERLAP: 0.9999999997 84 --> 85 OVERLAP: 0.9999999997 83 --> 86 OVERLAP: 0.9999999997 92 --> 91 OVERLAP: 1.0000000000 91 --> 92 OVERLAP: 1.0000000000 95 --> 93 OVERLAP: 1.0000000000 93 --> 94 OVERLAP: 1.0000000000 96 --> 95 OVERLAP: 1.0000000000 94 --> 96 OVERLAP: 1.0000000000 102 --> 101 OVERLAP: 1.0000000000 101 --> 102 OVERLAP: 1.0000000000 105 --> 104 OVERLAP: 1.0000000000 104 --> 105 OVERLAP: 1.0000000000 >>> Total wall time: 0.00000000s >>> Total CPU time :30.00243900s ########## END ITERATION NO. 4 ########## Thu Aug 21 17:29:47 2014 It. 4 -16149.94714735 2.28D-01 -1.06D+00 2.29D-01 DIIS 3 30.00243900s LL Thu Aug 21 ########## START ITERATION NO. 5 ########## Thu Aug 21 17:29:50 2014 5 *** Differential density matrix. DCOVLP = 0.9972 5 *** Differential density matrix. DVOVLP( 1) = 1.0001 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 4.62% 26.67% 6.03% 30.08% 23.77238464s SMOSEL: Reordered (electronic) vectors in fermion ircop 1 --------------------------------------------------------- 7 --> 6 OVERLAP: 1.0000000000 6 --> 7 OVERLAP: 1.0000000000 14 --> 13 OVERLAP: 0.9999999991 13 --> 14 OVERLAP: 0.9999999991 17 --> 16 OVERLAP: 0.9999823622 16 --> 17 OVERLAP: 0.9999823622 20 --> 18 OVERLAP: 0.9999907185 18 --> 20 OVERLAP: 0.9999907185 24 --> 22 OVERLAP: 0.9999822570 27 --> 24 OVERLAP: 0.9999907930 22 --> 27 OVERLAP: 0.9999999677 30 --> 29 OVERLAP: 0.9999998761 29 --> 30 OVERLAP: 0.9999998761 33 --> 31 OVERLAP: 0.9999998783 31 --> 33 OVERLAP: 0.9999998783 35 --> 34 OVERLAP: 0.9999999946 34 --> 35 OVERLAP: 0.9999999946 37 --> 36 OVERLAP: 0.9999999965 36 --> 37 OVERLAP: 0.9999999965 41 --> 40 OVERLAP: 0.9999999998 40 --> 41 OVERLAP: 0.9999999998 43 --> 42 OVERLAP: 0.9999999998 42 --> 43 OVERLAP: 0.9999999998 47 --> 46 OVERLAP: 1.0000000000 46 --> 47 OVERLAP: 1.0000000000 49 --> 48 OVERLAP: 1.0000000000 48 --> 49 OVERLAP: 1.0000000000 55 --> 54 OVERLAP: 1.0000000000 54 --> 55 OVERLAP: 1.0000000000 68 --> 67 OVERLAP: 1.0000000000 67 --> 68 OVERLAP: 1.0000000000 SMOSEL: Reordered (electronic) vectors in fermion ircop 2 --------------------------------------------------------- 6 --> 5 OVERLAP: 1.0000000000 5 --> 6 OVERLAP: 1.0000000000 12 --> 11 OVERLAP: 0.9999999944 13 --> 12 OVERLAP: 0.9999999944 11 --> 13 OVERLAP: 0.9999999944 16 --> 14 OVERLAP: 0.9999999926 17 --> 15 OVERLAP: 0.9999999926 19 --> 16 OVERLAP: 0.9999999926 18 --> 17 OVERLAP: 0.9999999926 14 --> 18 OVERLAP: 0.9999998605 15 --> 19 OVERLAP: 0.9999998605 25 --> 21 OVERLAP: 0.9999778073 24 --> 22 OVERLAP: 0.9999778073 28 --> 23 OVERLAP: 0.9999999966 27 --> 24 OVERLAP: 0.9999999966 26 --> 25 OVERLAP: 0.9999999966 32 --> 26 OVERLAP: 0.9999999749 31 --> 27 OVERLAP: 0.9999999749 29 --> 28 OVERLAP: 0.9999999749 30 --> 29 OVERLAP: 0.9999999749 23 --> 30 OVERLAP: 0.9998425120 21 --> 31 OVERLAP: 0.9999777633 22 --> 32 OVERLAP: 0.9999777633 34 --> 33 OVERLAP: 0.9999999708 33 --> 34 OVERLAP: 0.9999999708 38 --> 36 OVERLAP: 0.9999999353 36 --> 37 OVERLAP: 0.9999999353 39 --> 38 OVERLAP: 0.9999999353 37 --> 39 OVERLAP: 0.9999999353 42 --> 41 OVERLAP: 0.9999998127 41 --> 42 OVERLAP: 0.9999998127 45 --> 43 OVERLAP: 0.9999999692 43 --> 44 OVERLAP: 0.9999999692 44 --> 45 OVERLAP: 0.9999999692 49 --> 46 OVERLAP: 0.9999999484 46 --> 47 OVERLAP: 0.9999999484 47 --> 48 OVERLAP: 0.9999999484 48 --> 49 OVERLAP: 0.9999999484 52 --> 51 OVERLAP: 0.9999999970 51 --> 52 OVERLAP: 0.9999999970 54 --> 53 OVERLAP: 0.9999999984 55 --> 54 OVERLAP: 0.9999999984 53 --> 55 OVERLAP: 0.9999999984 57 --> 56 OVERLAP: 0.9999999986 58 --> 57 OVERLAP: 0.9999999986 56 --> 58 OVERLAP: 0.9999999986 65 --> 64 OVERLAP: 0.9999999997 64 --> 65 OVERLAP: 0.9999999997 69 --> 68 OVERLAP: 0.9999999999 68 --> 69 OVERLAP: 0.9999999999 72 --> 70 OVERLAP: 1.0000000000 70 --> 71 OVERLAP: 1.0000000000 71 --> 72 OVERLAP: 1.0000000000 76 --> 73 OVERLAP: 1.0000000000 75 --> 74 OVERLAP: 1.0000000000 73 --> 75 OVERLAP: 1.0000000000 74 --> 76 OVERLAP: 1.0000000000 81 --> 80 OVERLAP: 1.0000000000 80 --> 81 OVERLAP: 1.0000000000 85 --> 83 OVERLAP: 1.0000000000 86 --> 84 OVERLAP: 1.0000000000 83 --> 85 OVERLAP: 1.0000000000 84 --> 86 OVERLAP: 1.0000000000 92 --> 91 OVERLAP: 1.0000000000 91 --> 92 OVERLAP: 1.0000000000 95 --> 93 OVERLAP: 1.0000000000 93 --> 95 OVERLAP: 1.0000000000 99 --> 98 OVERLAP: 1.0000000000 98 --> 99 OVERLAP: 1.0000000000 102 --> 101 OVERLAP: 1.0000000000 101 --> 102 OVERLAP: 1.0000000000 105 --> 104 OVERLAP: 1.0000000000 104 --> 105 OVERLAP: 1.0000000000 >>> Total wall time: 0.00000000s >>> Total CPU time :27.39683500s ########## END ITERATION NO. 5 ########## Thu Aug 21 17:29:50 2014 It. 5 -16149.95015002 3.00D-03 -1.03D-01 1.31D-02 DIIS 4 27.39683500s LL Thu Aug 21 ########## START ITERATION NO. 6 ########## Thu Aug 21 17:29:52 2014 6 *** Differential density matrix. DCOVLP = 0.9996 6 *** Differential density matrix. DVOVLP( 1) = 1.0017 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 4.42% 30.50% 5.47% 28.31% 23.39744568s SMOSEL: Reordered (electronic) vectors in fermion ircop 1 --------------------------------------------------------- 5 --> 4 OVERLAP: 1.0000000000 4 --> 5 OVERLAP: 1.0000000000 8 --> 7 OVERLAP: 1.0000000000 7 --> 8 OVERLAP: 1.0000000000 11 --> 10 OVERLAP: 0.9999999999 10 --> 11 OVERLAP: 0.9999999999 13 --> 12 OVERLAP: 1.0000000000 12 --> 13 OVERLAP: 1.0000000000 17 --> 16 OVERLAP: 0.9999927314 16 --> 17 OVERLAP: 0.9999927314 20 --> 18 OVERLAP: 0.9999969778 18 --> 19 OVERLAP: 0.9999969778 19 --> 20 OVERLAP: 0.9999969778 23 --> 22 OVERLAP: 0.9999927592 24 --> 23 OVERLAP: 0.9999927592 26 --> 24 OVERLAP: 0.9999969716 27 --> 25 OVERLAP: 0.9999969716 25 --> 26 OVERLAP: 0.9999969716 22 --> 27 OVERLAP: 0.9999992302 32 --> 31 OVERLAP: 0.9999999884 31 --> 32 OVERLAP: 0.9999999884 35 --> 34 OVERLAP: 0.9999999994 34 --> 35 OVERLAP: 0.9999999994 38 --> 36 OVERLAP: 0.9999999995 36 --> 38 OVERLAP: 0.9999999995 44 --> 42 OVERLAP: 1.0000000000 42 --> 43 OVERLAP: 1.0000000000 43 --> 44 OVERLAP: 1.0000000000 47 --> 46 OVERLAP: 1.0000000000 46 --> 47 OVERLAP: 1.0000000000 50 --> 48 OVERLAP: 1.0000000000 48 --> 49 OVERLAP: 1.0000000000 49 --> 50 OVERLAP: 1.0000000000 56 --> 54 OVERLAP: 1.0000000000 54 --> 56 OVERLAP: 1.0000000000 62 --> 60 OVERLAP: 1.0000000000 60 --> 62 OVERLAP: 1.0000000000 SMOSEL: Reordered (electronic) vectors in fermion ircop 2 --------------------------------------------------------- 3 --> 2 OVERLAP: 1.0000000000 2 --> 3 OVERLAP: 1.0000000000 12 --> 11 OVERLAP: 0.9999999989 13 --> 12 OVERLAP: 0.9999999989 11 --> 13 OVERLAP: 0.9999999989 16 --> 14 OVERLAP: 0.9999999994 17 --> 15 OVERLAP: 0.9999999994 19 --> 16 OVERLAP: 0.9999999994 18 --> 17 OVERLAP: 0.9999999994 14 --> 18 OVERLAP: 0.9999999635 15 --> 19 OVERLAP: 0.9999999635 25 --> 21 OVERLAP: 0.9999881313 24 --> 22 OVERLAP: 0.9999881313 28 --> 23 OVERLAP: 0.9999999785 27 --> 24 OVERLAP: 0.9999999785 26 --> 25 OVERLAP: 0.9999999785 32 --> 26 OVERLAP: 0.9999999494 31 --> 27 OVERLAP: 0.9999999494 29 --> 28 OVERLAP: 0.9999999494 30 --> 29 OVERLAP: 0.9999999494 23 --> 30 OVERLAP: 0.9999537464 21 --> 31 OVERLAP: 0.9999881396 22 --> 32 OVERLAP: 0.9999881396 38 --> 36 OVERLAP: 0.9999999469 39 --> 37 OVERLAP: 0.9999999469 36 --> 38 OVERLAP: 0.9999999469 37 --> 39 OVERLAP: 0.9999999469 45 --> 43 OVERLAP: 0.9999999984 43 --> 44 OVERLAP: 0.9999999984 44 --> 45 OVERLAP: 0.9999999984 49 --> 46 OVERLAP: 0.9999999945 46 --> 47 OVERLAP: 0.9999999945 47 --> 48 OVERLAP: 0.9999999945 48 --> 49 OVERLAP: 0.9999999945 54 --> 53 OVERLAP: 0.9999999997 55 --> 54 OVERLAP: 0.9999999997 53 --> 55 OVERLAP: 0.9999999997 59 --> 56 OVERLAP: 0.9999999997 58 --> 57 OVERLAP: 0.9999999997 56 --> 58 OVERLAP: 0.9999999997 57 --> 59 OVERLAP: 0.9999999997 61 --> 60 OVERLAP: 1.0000000000 60 --> 61 OVERLAP: 1.0000000000 65 --> 63 OVERLAP: 1.0000000000 66 --> 64 OVERLAP: 1.0000000000 64 --> 65 OVERLAP: 1.0000000000 63 --> 66 OVERLAP: 1.0000000000 69 --> 68 OVERLAP: 1.0000000000 68 --> 69 OVERLAP: 1.0000000000 71 --> 70 OVERLAP: 1.0000000000 70 --> 71 OVERLAP: 1.0000000000 81 --> 80 OVERLAP: 1.0000000000 80 --> 81 OVERLAP: 1.0000000000 85 --> 84 OVERLAP: 1.0000000000 84 --> 85 OVERLAP: 1.0000000000 92 --> 91 OVERLAP: 1.0000000000 91 --> 92 OVERLAP: 1.0000000000 96 --> 95 OVERLAP: 1.0000000000 95 --> 96 OVERLAP: 1.0000000000 102 --> 101 OVERLAP: 1.0000000000 101 --> 102 OVERLAP: 1.0000000000 105 --> 104 OVERLAP: 1.0000000000 104 --> 105 OVERLAP: 1.0000000000 114 --> 113 OVERLAP: 1.0000000000 113 --> 114 OVERLAP: 1.0000000000 >>> Total wall time: 0.00000000s >>> Total CPU time :25.35714600s ########## END ITERATION NO. 6 ########## Thu Aug 21 17:29:52 2014 It. 6 -16149.95036418 2.14D-04 -2.47D-03 5.61D-03 DIIS 5 25.35714600s LL Thu Aug 21 ########## START ITERATION NO. 7 ########## Thu Aug 21 17:29:54 2014 7 *** Differential density matrix. DCOVLP = 0.9998 7 *** Differential density matrix. DVOVLP( 1) = 1.0010 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 4.20% 31.64% 5.24% 27.53% 23.34544373s SMOSEL: Reordered (electronic) vectors in fermion ircop 1 --------------------------------------------------------- 5 --> 4 OVERLAP: 1.0000000000 4 --> 5 OVERLAP: 1.0000000000 8 --> 7 OVERLAP: 1.0000000000 7 --> 8 OVERLAP: 1.0000000000 14 --> 13 OVERLAP: 1.0000000000 13 --> 14 OVERLAP: 1.0000000000 17 --> 16 OVERLAP: 0.9999997613 16 --> 17 OVERLAP: 0.9999997613 20 --> 18 OVERLAP: 0.9999999605 18 --> 20 OVERLAP: 0.9999999605 24 --> 22 OVERLAP: 0.9999997630 27 --> 24 OVERLAP: 0.9999999604 22 --> 27 OVERLAP: 0.9999999993 30 --> 29 OVERLAP: 0.9999999981 29 --> 30 OVERLAP: 0.9999999981 33 --> 31 OVERLAP: 0.9999999998 31 --> 32 OVERLAP: 0.9999999998 32 --> 33 OVERLAP: 0.9999999998 37 --> 36 OVERLAP: 0.9999999999 36 --> 37 OVERLAP: 0.9999999999 41 --> 40 OVERLAP: 1.0000000000 40 --> 41 OVERLAP: 1.0000000000 43 --> 42 OVERLAP: 1.0000000000 42 --> 43 OVERLAP: 1.0000000000 49 --> 48 OVERLAP: 1.0000000000 48 --> 49 OVERLAP: 1.0000000000 55 --> 54 OVERLAP: 1.0000000000 54 --> 55 OVERLAP: 1.0000000000 59 --> 58 OVERLAP: 1.0000000000 58 --> 59 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 60 --> 62 OVERLAP: 1.0000000000 68 --> 67 OVERLAP: 1.0000000000 67 --> 68 OVERLAP: 1.0000000000 SMOSEL: Reordered (electronic) vectors in fermion ircop 2 --------------------------------------------------------- 6 --> 5 OVERLAP: 1.0000000000 5 --> 6 OVERLAP: 1.0000000000 12 --> 11 OVERLAP: 0.9999999995 13 --> 12 OVERLAP: 0.9999999995 11 --> 13 OVERLAP: 0.9999999995 16 --> 14 OVERLAP: 0.9999999996 18 --> 15 OVERLAP: 0.9999999996 17 --> 16 OVERLAP: 0.9999999996 19 --> 17 OVERLAP: 0.9999999996 14 --> 18 OVERLAP: 0.9999999972 15 --> 19 OVERLAP: 0.9999999972 25 --> 21 OVERLAP: 0.9999998437 24 --> 22 OVERLAP: 0.9999998437 28 --> 23 OVERLAP: 0.9999999996 27 --> 24 OVERLAP: 0.9999999996 26 --> 25 OVERLAP: 0.9999999996 32 --> 26 OVERLAP: 0.9999999997 31 --> 27 OVERLAP: 0.9999999997 29 --> 28 OVERLAP: 0.9999999997 30 --> 29 OVERLAP: 0.9999999997 23 --> 30 OVERLAP: 0.9999988684 22 --> 31 OVERLAP: 0.9999998441 21 --> 32 OVERLAP: 0.9999998441 35 --> 33 OVERLAP: 0.9999999986 33 --> 35 OVERLAP: 0.9999999986 39 --> 36 OVERLAP: 0.9999999986 36 --> 38 OVERLAP: 0.9999999986 38 --> 39 OVERLAP: 0.9999999986 42 --> 41 OVERLAP: 0.9999999973 41 --> 42 OVERLAP: 0.9999999973 45 --> 43 OVERLAP: 0.9999999992 43 --> 44 OVERLAP: 0.9999999992 44 --> 45 OVERLAP: 0.9999999992 49 --> 46 OVERLAP: 0.9999999989 46 --> 48 OVERLAP: 0.9999999989 48 --> 49 OVERLAP: 0.9999999989 55 --> 53 OVERLAP: 0.9999999999 53 --> 55 OVERLAP: 0.9999999999 59 --> 57 OVERLAP: 0.9999999999 57 --> 58 OVERLAP: 0.9999999999 58 --> 59 OVERLAP: 0.9999999999 61 --> 60 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 60 --> 62 OVERLAP: 1.0000000000 65 --> 63 OVERLAP: 1.0000000000 63 --> 64 OVERLAP: 1.0000000000 66 --> 65 OVERLAP: 1.0000000000 64 --> 66 OVERLAP: 1.0000000000 69 --> 68 OVERLAP: 1.0000000000 68 --> 69 OVERLAP: 1.0000000000 71 --> 70 OVERLAP: 1.0000000000 70 --> 71 OVERLAP: 1.0000000000 74 --> 73 OVERLAP: 1.0000000000 75 --> 74 OVERLAP: 1.0000000000 73 --> 75 OVERLAP: 1.0000000000 79 --> 78 OVERLAP: 1.0000000000 78 --> 79 OVERLAP: 1.0000000000 81 --> 80 OVERLAP: 1.0000000000 80 --> 81 OVERLAP: 1.0000000000 85 --> 83 OVERLAP: 1.0000000000 83 --> 84 OVERLAP: 1.0000000000 84 --> 85 OVERLAP: 1.0000000000 89 --> 88 OVERLAP: 1.0000000000 88 --> 89 OVERLAP: 1.0000000000 92 --> 91 OVERLAP: 1.0000000000 91 --> 92 OVERLAP: 1.0000000000 94 --> 93 OVERLAP: 1.0000000000 95 --> 94 OVERLAP: 1.0000000000 93 --> 95 OVERLAP: 1.0000000000 99 --> 98 OVERLAP: 1.0000000000 98 --> 99 OVERLAP: 1.0000000000 102 --> 101 OVERLAP: 1.0000000000 101 --> 102 OVERLAP: 1.0000000000 105 --> 104 OVERLAP: 1.0000000000 104 --> 105 OVERLAP: 1.0000000000 114 --> 113 OVERLAP: 1.0000000000 113 --> 114 OVERLAP: 1.0000000000 >>> Total wall time: 0.00000000s >>> Total CPU time :25.31915100s ########## END ITERATION NO. 7 ########## Thu Aug 21 17:29:54 2014 It. 7 -16149.95040260 3.84D-05 -1.57D-03 1.04D-03 DIIS 6 25.31915100s LL Thu Aug 21 ########## START ITERATION NO. 8 ########## Thu Aug 21 17:29:57 2014 8 *** Differential density matrix. DCOVLP = 1.0000 8 *** Differential density matrix. DVOVLP( 1) = 1.0001 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 4.54% 35.05% 5.17% 26.32% 23.36843872s SMOSEL: Reordered (electronic) vectors in fermion ircop 1 --------------------------------------------------------- 5 --> 4 OVERLAP: 1.0000000000 4 --> 5 OVERLAP: 1.0000000000 7 --> 6 OVERLAP: 1.0000000000 8 --> 7 OVERLAP: 1.0000000000 6 --> 8 OVERLAP: 1.0000000000 11 --> 10 OVERLAP: 1.0000000000 10 --> 11 OVERLAP: 1.0000000000 14 --> 12 OVERLAP: 1.0000000000 12 --> 13 OVERLAP: 1.0000000000 13 --> 14 OVERLAP: 1.0000000000 17 --> 16 OVERLAP: 0.9999999981 16 --> 17 OVERLAP: 0.9999999981 20 --> 18 OVERLAP: 0.9999999996 18 --> 19 OVERLAP: 0.9999999996 19 --> 20 OVERLAP: 0.9999999996 24 --> 22 OVERLAP: 0.9999999981 27 --> 24 OVERLAP: 0.9999999996 22 --> 27 OVERLAP: 0.9999999993 30 --> 29 OVERLAP: 1.0000000000 29 --> 30 OVERLAP: 1.0000000000 33 --> 31 OVERLAP: 1.0000000000 31 --> 32 OVERLAP: 1.0000000000 32 --> 33 OVERLAP: 1.0000000000 35 --> 34 OVERLAP: 1.0000000000 34 --> 35 OVERLAP: 1.0000000000 38 --> 36 OVERLAP: 1.0000000000 36 --> 38 OVERLAP: 1.0000000000 41 --> 40 OVERLAP: 1.0000000000 40 --> 41 OVERLAP: 1.0000000000 44 --> 42 OVERLAP: 1.0000000000 42 --> 43 OVERLAP: 1.0000000000 43 --> 44 OVERLAP: 1.0000000000 47 --> 46 OVERLAP: 1.0000000000 46 --> 47 OVERLAP: 1.0000000000 49 --> 48 OVERLAP: 1.0000000000 48 --> 49 OVERLAP: 1.0000000000 55 --> 54 OVERLAP: 1.0000000000 54 --> 55 OVERLAP: 1.0000000000 71 --> 70 OVERLAP: 1.0000000000 70 --> 71 OVERLAP: 1.0000000000 SMOSEL: Reordered (electronic) vectors in fermion ircop 2 --------------------------------------------------------- 3 --> 2 OVERLAP: 1.0000000000 2 --> 3 OVERLAP: 1.0000000000 6 --> 5 OVERLAP: 1.0000000000 5 --> 6 OVERLAP: 1.0000000000 13 --> 12 OVERLAP: 1.0000000000 12 --> 13 OVERLAP: 1.0000000000 18 --> 14 OVERLAP: 1.0000000000 17 --> 15 OVERLAP: 1.0000000000 19 --> 16 OVERLAP: 1.0000000000 16 --> 17 OVERLAP: 1.0000000000 15 --> 18 OVERLAP: 1.0000000000 14 --> 19 OVERLAP: 1.0000000000 25 --> 21 OVERLAP: 0.9999999996 24 --> 22 OVERLAP: 0.9999999996 28 --> 23 OVERLAP: 1.0000000000 26 --> 24 OVERLAP: 1.0000000000 27 --> 25 OVERLAP: 1.0000000000 32 --> 26 OVERLAP: 1.0000000000 31 --> 27 OVERLAP: 1.0000000000 30 --> 28 OVERLAP: 1.0000000000 23 --> 30 OVERLAP: 0.9999999994 21 --> 31 OVERLAP: 0.9999999996 22 --> 32 OVERLAP: 0.9999999996 35 --> 33 OVERLAP: 1.0000000000 33 --> 34 OVERLAP: 1.0000000000 34 --> 35 OVERLAP: 1.0000000000 39 --> 36 OVERLAP: 0.9999999999 36 --> 37 OVERLAP: 0.9999999999 37 --> 39 OVERLAP: 0.9999999999 42 --> 41 OVERLAP: 1.0000000000 41 --> 42 OVERLAP: 1.0000000000 44 --> 43 OVERLAP: 1.0000000000 43 --> 44 OVERLAP: 1.0000000000 48 --> 46 OVERLAP: 1.0000000000 46 --> 47 OVERLAP: 1.0000000000 49 --> 48 OVERLAP: 1.0000000000 47 --> 49 OVERLAP: 1.0000000000 52 --> 51 OVERLAP: 1.0000000000 51 --> 52 OVERLAP: 1.0000000000 54 --> 53 OVERLAP: 1.0000000000 55 --> 54 OVERLAP: 1.0000000000 53 --> 55 OVERLAP: 1.0000000000 59 --> 56 OVERLAP: 1.0000000000 58 --> 57 OVERLAP: 1.0000000000 56 --> 58 OVERLAP: 1.0000000000 57 --> 59 OVERLAP: 1.0000000000 62 --> 60 OVERLAP: 1.0000000000 60 --> 61 OVERLAP: 1.0000000000 61 --> 62 OVERLAP: 1.0000000000 66 --> 63 OVERLAP: 1.0000000000 65 --> 64 OVERLAP: 1.0000000000 64 --> 65 OVERLAP: 1.0000000000 63 --> 66 OVERLAP: 1.0000000000 69 --> 68 OVERLAP: 1.0000000000 68 --> 69 OVERLAP: 1.0000000000 72 --> 70 OVERLAP: 1.0000000000 70 --> 71 OVERLAP: 1.0000000000 71 --> 72 OVERLAP: 1.0000000000 75 --> 73 OVERLAP: 1.0000000000 73 --> 74 OVERLAP: 1.0000000000 74 --> 75 OVERLAP: 1.0000000000 81 --> 80 OVERLAP: 1.0000000000 80 --> 81 OVERLAP: 1.0000000000 85 --> 84 OVERLAP: 1.0000000000 84 --> 85 OVERLAP: 1.0000000000 91 --> 90 OVERLAP: 1.0000000000 92 --> 91 OVERLAP: 1.0000000000 90 --> 92 OVERLAP: 1.0000000000 96 --> 93 OVERLAP: 1.0000000000 93 --> 96 OVERLAP: 1.0000000000 102 --> 101 OVERLAP: 1.0000000000 101 --> 102 OVERLAP: 1.0000000000 105 --> 104 OVERLAP: 1.0000000000 104 --> 105 OVERLAP: 1.0000000000 >>> Total wall time: 0.00000000s >>> Total CPU time :25.32215100s ########## END ITERATION NO. 8 ########## Thu Aug 21 17:29:57 2014 It. 8 -16149.95040342 8.14D-07 -4.21D-04 9.36D-05 DIIS 7 25.32215100s LL Thu Aug 21 ########## START ITERATION NO. 9 ########## Thu Aug 21 17:29:59 2014 9 *** Differential density matrix. DCOVLP = 1.0000 9 *** Differential density matrix. DVOVLP( 1) = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 4.95% 42.70% 4.72% 23.15% 22.80651855s SMOSEL: Reordered (electronic) vectors in fermion ircop 1 --------------------------------------------------------- 7 --> 6 OVERLAP: 1.0000000000 6 --> 7 OVERLAP: 1.0000000000 11 --> 10 OVERLAP: 1.0000000000 10 --> 11 OVERLAP: 1.0000000000 13 --> 12 OVERLAP: 1.0000000000 12 --> 13 OVERLAP: 1.0000000000 17 --> 16 OVERLAP: 0.9999999999 16 --> 17 OVERLAP: 0.9999999999 20 --> 18 OVERLAP: 0.9999999999 18 --> 19 OVERLAP: 0.9999999999 19 --> 20 OVERLAP: 0.9999999999 24 --> 22 OVERLAP: 0.9999999999 27 --> 24 OVERLAP: 0.9999999999 22 --> 27 OVERLAP: 1.0000000000 30 --> 29 OVERLAP: 1.0000000000 29 --> 30 OVERLAP: 1.0000000000 33 --> 31 OVERLAP: 1.0000000000 31 --> 32 OVERLAP: 1.0000000000 32 --> 33 OVERLAP: 1.0000000000 35 --> 34 OVERLAP: 1.0000000000 34 --> 35 OVERLAP: 1.0000000000 38 --> 36 OVERLAP: 1.0000000000 36 --> 38 OVERLAP: 1.0000000000 41 --> 40 OVERLAP: 1.0000000000 40 --> 41 OVERLAP: 1.0000000000 43 --> 42 OVERLAP: 1.0000000000 42 --> 43 OVERLAP: 1.0000000000 47 --> 46 OVERLAP: 1.0000000000 46 --> 47 OVERLAP: 1.0000000000 49 --> 48 OVERLAP: 1.0000000000 48 --> 49 OVERLAP: 1.0000000000 55 --> 54 OVERLAP: 1.0000000000 54 --> 55 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 60 --> 62 OVERLAP: 1.0000000000 68 --> 67 OVERLAP: 1.0000000000 67 --> 68 OVERLAP: 1.0000000000 SMOSEL: Reordered (electronic) vectors in fermion ircop 2 --------------------------------------------------------- 3 --> 2 OVERLAP: 1.0000000000 2 --> 3 OVERLAP: 1.0000000000 6 --> 5 OVERLAP: 1.0000000000 5 --> 6 OVERLAP: 1.0000000000 13 --> 11 OVERLAP: 1.0000000000 11 --> 12 OVERLAP: 1.0000000000 12 --> 13 OVERLAP: 1.0000000000 16 --> 14 OVERLAP: 1.0000000000 18 --> 15 OVERLAP: 1.0000000000 17 --> 16 OVERLAP: 1.0000000000 19 --> 17 OVERLAP: 1.0000000000 14 --> 18 OVERLAP: 1.0000000000 15 --> 19 OVERLAP: 1.0000000000 25 --> 21 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 28 --> 23 OVERLAP: 1.0000000000 27 --> 24 OVERLAP: 1.0000000000 26 --> 25 OVERLAP: 1.0000000000 32 --> 26 OVERLAP: 1.0000000000 31 --> 27 OVERLAP: 1.0000000000 29 --> 28 OVERLAP: 1.0000000000 30 --> 29 OVERLAP: 1.0000000000 23 --> 30 OVERLAP: 0.9999999999 21 --> 31 OVERLAP: 1.0000000000 22 --> 32 OVERLAP: 1.0000000000 35 --> 33 OVERLAP: 1.0000000000 33 --> 35 OVERLAP: 1.0000000000 39 --> 36 OVERLAP: 1.0000000000 36 --> 37 OVERLAP: 1.0000000000 37 --> 38 OVERLAP: 1.0000000000 38 --> 39 OVERLAP: 1.0000000000 42 --> 41 OVERLAP: 1.0000000000 41 --> 42 OVERLAP: 1.0000000000 45 --> 43 OVERLAP: 1.0000000000 43 --> 44 OVERLAP: 1.0000000000 44 --> 45 OVERLAP: 1.0000000000 49 --> 46 OVERLAP: 1.0000000000 46 --> 47 OVERLAP: 1.0000000000 47 --> 48 OVERLAP: 1.0000000000 48 --> 49 OVERLAP: 1.0000000000 52 --> 51 OVERLAP: 1.0000000000 51 --> 52 OVERLAP: 1.0000000000 55 --> 53 OVERLAP: 1.0000000000 53 --> 54 OVERLAP: 1.0000000000 54 --> 55 OVERLAP: 1.0000000000 58 --> 57 OVERLAP: 1.0000000000 57 --> 58 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 61 --> 62 OVERLAP: 1.0000000000 65 --> 63 OVERLAP: 1.0000000000 63 --> 64 OVERLAP: 1.0000000000 66 --> 65 OVERLAP: 1.0000000000 64 --> 66 OVERLAP: 1.0000000000 71 --> 70 OVERLAP: 1.0000000000 70 --> 71 OVERLAP: 1.0000000000 74 --> 73 OVERLAP: 1.0000000000 75 --> 74 OVERLAP: 1.0000000000 73 --> 75 OVERLAP: 1.0000000000 82 --> 80 OVERLAP: 1.0000000000 80 --> 81 OVERLAP: 1.0000000000 81 --> 82 OVERLAP: 1.0000000000 86 --> 83 OVERLAP: 1.0000000000 83 --> 84 OVERLAP: 1.0000000000 84 --> 85 OVERLAP: 1.0000000000 85 --> 86 OVERLAP: 1.0000000000 91 --> 90 OVERLAP: 1.0000000000 92 --> 91 OVERLAP: 1.0000000000 90 --> 92 OVERLAP: 1.0000000000 95 --> 93 OVERLAP: 1.0000000000 96 --> 94 OVERLAP: 1.0000000000 94 --> 95 OVERLAP: 1.0000000000 93 --> 96 OVERLAP: 1.0000000000 102 --> 101 OVERLAP: 1.0000000000 101 --> 102 OVERLAP: 1.0000000000 105 --> 104 OVERLAP: 1.0000000000 104 --> 105 OVERLAP: 1.0000000000 >>> Total wall time: 0.00000000s >>> Total CPU time :24.75523700s ########## END ITERATION NO. 9 ########## Thu Aug 21 17:29:59 2014 It. 9 -16149.95040342 4.09D-09 -1.30D-05 1.40D-05 DIIS 8 24.75523700s LL Thu Aug 21 ########## START ITERATION NO. 10 ########## Thu Aug 21 17:30:01 2014 10 *** Differential density matrix. DCOVLP = 1.0000 10 *** Differential density matrix. DVOVLP( 1) = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 5.81% 47.88% 4.28% 20.71% 22.38159180s SMOSEL: Reordered (electronic) vectors in fermion ircop 1 --------------------------------------------------------- 7 --> 6 OVERLAP: 1.0000000000 6 --> 7 OVERLAP: 1.0000000000 11 --> 10 OVERLAP: 1.0000000000 10 --> 11 OVERLAP: 1.0000000000 13 --> 12 OVERLAP: 1.0000000000 12 --> 13 OVERLAP: 1.0000000000 17 --> 16 OVERLAP: 1.0000000000 16 --> 17 OVERLAP: 1.0000000000 20 --> 18 OVERLAP: 1.0000000000 18 --> 19 OVERLAP: 1.0000000000 19 --> 20 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 27 --> 24 OVERLAP: 1.0000000000 22 --> 27 OVERLAP: 1.0000000000 30 --> 29 OVERLAP: 1.0000000000 29 --> 30 OVERLAP: 1.0000000000 33 --> 31 OVERLAP: 1.0000000000 31 --> 33 OVERLAP: 1.0000000000 35 --> 34 OVERLAP: 1.0000000000 34 --> 35 OVERLAP: 1.0000000000 38 --> 36 OVERLAP: 1.0000000000 36 --> 37 OVERLAP: 1.0000000000 37 --> 38 OVERLAP: 1.0000000000 44 --> 42 OVERLAP: 1.0000000000 42 --> 43 OVERLAP: 1.0000000000 43 --> 44 OVERLAP: 1.0000000000 50 --> 48 OVERLAP: 1.0000000000 48 --> 49 OVERLAP: 1.0000000000 49 --> 50 OVERLAP: 1.0000000000 53 --> 52 OVERLAP: 1.0000000000 52 --> 53 OVERLAP: 1.0000000000 55 --> 54 OVERLAP: 1.0000000000 54 --> 55 OVERLAP: 1.0000000000 67 --> 66 OVERLAP: 1.0000000000 68 --> 67 OVERLAP: 1.0000000000 66 --> 68 OVERLAP: 1.0000000000 71 --> 70 OVERLAP: 1.0000000000 70 --> 71 OVERLAP: 1.0000000000 73 --> 72 OVERLAP: 1.0000000000 72 --> 73 OVERLAP: 1.0000000000 SMOSEL: Reordered (electronic) vectors in fermion ircop 2 --------------------------------------------------------- 3 --> 2 OVERLAP: 1.0000000000 2 --> 3 OVERLAP: 1.0000000000 6 --> 5 OVERLAP: 1.0000000000 5 --> 6 OVERLAP: 1.0000000000 9 --> 8 OVERLAP: 1.0000000000 8 --> 9 OVERLAP: 1.0000000000 13 --> 11 OVERLAP: 1.0000000000 11 --> 12 OVERLAP: 1.0000000000 12 --> 13 OVERLAP: 1.0000000000 17 --> 14 OVERLAP: 1.0000000000 18 --> 15 OVERLAP: 1.0000000000 19 --> 17 OVERLAP: 1.0000000000 15 --> 18 OVERLAP: 1.0000000000 14 --> 19 OVERLAP: 1.0000000000 25 --> 21 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 28 --> 23 OVERLAP: 1.0000000000 27 --> 24 OVERLAP: 1.0000000000 26 --> 25 OVERLAP: 1.0000000000 32 --> 26 OVERLAP: 1.0000000000 31 --> 27 OVERLAP: 1.0000000000 29 --> 28 OVERLAP: 1.0000000000 30 --> 29 OVERLAP: 1.0000000000 23 --> 30 OVERLAP: 1.0000000000 21 --> 31 OVERLAP: 1.0000000000 22 --> 32 OVERLAP: 1.0000000000 35 --> 33 OVERLAP: 1.0000000000 33 --> 35 OVERLAP: 1.0000000000 39 --> 36 OVERLAP: 1.0000000000 36 --> 37 OVERLAP: 1.0000000000 37 --> 38 OVERLAP: 1.0000000000 38 --> 39 OVERLAP: 1.0000000000 42 --> 41 OVERLAP: 1.0000000000 41 --> 42 OVERLAP: 1.0000000000 45 --> 43 OVERLAP: 1.0000000000 43 --> 44 OVERLAP: 1.0000000000 44 --> 45 OVERLAP: 1.0000000000 49 --> 46 OVERLAP: 1.0000000000 46 --> 47 OVERLAP: 1.0000000000 47 --> 49 OVERLAP: 1.0000000000 52 --> 51 OVERLAP: 1.0000000000 51 --> 52 OVERLAP: 1.0000000000 55 --> 53 OVERLAP: 1.0000000000 53 --> 54 OVERLAP: 1.0000000000 54 --> 55 OVERLAP: 1.0000000000 58 --> 57 OVERLAP: 1.0000000000 57 --> 58 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 61 --> 62 OVERLAP: 1.0000000000 64 --> 63 OVERLAP: 1.0000000000 63 --> 64 OVERLAP: 1.0000000000 69 --> 68 OVERLAP: 1.0000000000 68 --> 69 OVERLAP: 1.0000000000 71 --> 70 OVERLAP: 1.0000000000 70 --> 71 OVERLAP: 1.0000000000 74 --> 73 OVERLAP: 1.0000000000 75 --> 74 OVERLAP: 1.0000000000 73 --> 75 OVERLAP: 1.0000000000 79 --> 78 OVERLAP: 1.0000000000 78 --> 79 OVERLAP: 1.0000000000 81 --> 80 OVERLAP: 1.0000000000 80 --> 81 OVERLAP: 1.0000000000 86 --> 84 OVERLAP: 1.0000000000 84 --> 86 OVERLAP: 1.0000000000 92 --> 91 OVERLAP: 1.0000000000 91 --> 92 OVERLAP: 1.0000000000 94 --> 93 OVERLAP: 1.0000000000 95 --> 94 OVERLAP: 1.0000000000 96 --> 95 OVERLAP: 1.0000000000 93 --> 96 OVERLAP: 1.0000000000 102 --> 101 OVERLAP: 1.0000000000 101 --> 102 OVERLAP: 1.0000000000 105 --> 104 OVERLAP: 1.0000000000 104 --> 105 OVERLAP: 1.0000000000 >>> Total wall time: 0.00000000s >>> Total CPU time :24.29230700s ########## END ITERATION NO. 10 ########## Thu Aug 21 17:30:01 2014 It. 10 -16149.95040342 2.18D-10 4.62D-06 3.29D-06 DIIS 9 24.29230700s LL Thu Aug 21 ########## START ITERATION NO. 11 ########## Thu Aug 21 17:30:04 2014 11 *** Differential density matrix. DCOVLP = 1.0000 11 *** Differential density matrix. DVOVLP( 1) = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 7.60% 53.55% 3.87% 18.00% 21.30676270s SMOSEL: Reordered (electronic) vectors in fermion ircop 1 --------------------------------------------------------- 5 --> 4 OVERLAP: 1.0000000000 4 --> 5 OVERLAP: 1.0000000000 8 --> 7 OVERLAP: 1.0000000000 7 --> 8 OVERLAP: 1.0000000000 11 --> 10 OVERLAP: 1.0000000000 10 --> 11 OVERLAP: 1.0000000000 13 --> 12 OVERLAP: 1.0000000000 12 --> 13 OVERLAP: 1.0000000000 17 --> 16 OVERLAP: 1.0000000000 16 --> 17 OVERLAP: 1.0000000000 20 --> 18 OVERLAP: 1.0000000000 18 --> 20 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 27 --> 24 OVERLAP: 1.0000000000 22 --> 27 OVERLAP: 1.0000000000 32 --> 31 OVERLAP: 1.0000000000 31 --> 32 OVERLAP: 1.0000000000 35 --> 34 OVERLAP: 1.0000000000 34 --> 35 OVERLAP: 1.0000000000 38 --> 36 OVERLAP: 1.0000000000 36 --> 38 OVERLAP: 1.0000000000 41 --> 40 OVERLAP: 1.0000000000 40 --> 41 OVERLAP: 1.0000000000 47 --> 46 OVERLAP: 1.0000000000 46 --> 47 OVERLAP: 1.0000000000 50 --> 49 OVERLAP: 1.0000000000 49 --> 50 OVERLAP: 1.0000000000 53 --> 52 OVERLAP: 1.0000000000 52 --> 53 OVERLAP: 1.0000000000 56 --> 54 OVERLAP: 1.0000000000 54 --> 55 OVERLAP: 1.0000000000 55 --> 56 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 60 --> 62 OVERLAP: 1.0000000000 67 --> 66 OVERLAP: 1.0000000000 68 --> 67 OVERLAP: 1.0000000000 66 --> 68 OVERLAP: 1.0000000000 71 --> 70 OVERLAP: 1.0000000000 70 --> 71 OVERLAP: 1.0000000000 74 --> 72 OVERLAP: 1.0000000000 72 --> 73 OVERLAP: 1.0000000000 73 --> 74 OVERLAP: 1.0000000000 SMOSEL: Reordered (electronic) vectors in fermion ircop 2 --------------------------------------------------------- 6 --> 5 OVERLAP: 1.0000000000 5 --> 6 OVERLAP: 1.0000000000 13 --> 11 OVERLAP: 1.0000000000 11 --> 12 OVERLAP: 1.0000000000 12 --> 13 OVERLAP: 1.0000000000 17 --> 14 OVERLAP: 1.0000000000 19 --> 15 OVERLAP: 1.0000000000 18 --> 17 OVERLAP: 1.0000000000 14 --> 18 OVERLAP: 1.0000000000 15 --> 19 OVERLAP: 1.0000000000 25 --> 21 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 28 --> 23 OVERLAP: 1.0000000000 27 --> 24 OVERLAP: 1.0000000000 26 --> 25 OVERLAP: 1.0000000000 32 --> 26 OVERLAP: 1.0000000000 31 --> 27 OVERLAP: 1.0000000000 30 --> 28 OVERLAP: 1.0000000000 23 --> 30 OVERLAP: 1.0000000000 22 --> 31 OVERLAP: 1.0000000000 21 --> 32 OVERLAP: 1.0000000000 35 --> 33 OVERLAP: 1.0000000000 33 --> 35 OVERLAP: 1.0000000000 39 --> 36 OVERLAP: 1.0000000000 36 --> 37 OVERLAP: 1.0000000000 37 --> 38 OVERLAP: 1.0000000000 38 --> 39 OVERLAP: 1.0000000000 42 --> 41 OVERLAP: 1.0000000000 41 --> 42 OVERLAP: 1.0000000000 45 --> 43 OVERLAP: 1.0000000000 43 --> 45 OVERLAP: 1.0000000000 49 --> 46 OVERLAP: 1.0000000000 46 --> 47 OVERLAP: 1.0000000000 47 --> 48 OVERLAP: 1.0000000000 48 --> 49 OVERLAP: 1.0000000000 54 --> 53 OVERLAP: 1.0000000000 53 --> 54 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 61 --> 62 OVERLAP: 1.0000000000 69 --> 68 OVERLAP: 1.0000000000 68 --> 69 OVERLAP: 1.0000000000 71 --> 70 OVERLAP: 1.0000000000 70 --> 71 OVERLAP: 1.0000000000 75 --> 73 OVERLAP: 1.0000000000 73 --> 75 OVERLAP: 1.0000000000 82 --> 80 OVERLAP: 1.0000000000 80 --> 81 OVERLAP: 1.0000000000 81 --> 82 OVERLAP: 1.0000000000 85 --> 83 OVERLAP: 1.0000000000 83 --> 84 OVERLAP: 1.0000000000 84 --> 85 OVERLAP: 1.0000000000 91 --> 90 OVERLAP: 1.0000000000 92 --> 91 OVERLAP: 1.0000000000 90 --> 92 OVERLAP: 1.0000000000 94 --> 93 OVERLAP: 1.0000000000 95 --> 94 OVERLAP: 1.0000000000 96 --> 95 OVERLAP: 1.0000000000 93 --> 96 OVERLAP: 1.0000000000 102 --> 101 OVERLAP: 1.0000000000 101 --> 102 OVERLAP: 1.0000000000 105 --> 104 OVERLAP: 1.0000000000 104 --> 105 OVERLAP: 1.0000000000 >>> Total wall time: 0.00000000s >>> Total CPU time :23.21147100s ########## END ITERATION NO. 11 ########## Thu Aug 21 17:30:04 2014 It. 11 -16149.95040342 3.09D-11 -9.67D-07 2.96D-07 DIIS 9 23.21147100s LL Thu Aug 21 ########## START ITERATION NO. 12 ########## Thu Aug 21 17:30:06 2014 12 *** Differential density matrix. DCOVLP = 1.0000 12 *** Differential density matrix. DVOVLP( 1) = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 10.95% 61.51% 3.53% 14.72% 19.89199829s SMOSEL: Reordered (electronic) vectors in fermion ircop 1 --------------------------------------------------------- 7 --> 6 OVERLAP: 1.0000000000 6 --> 7 OVERLAP: 1.0000000000 11 --> 10 OVERLAP: 1.0000000000 10 --> 11 OVERLAP: 1.0000000000 13 --> 12 OVERLAP: 1.0000000000 12 --> 13 OVERLAP: 1.0000000000 17 --> 16 OVERLAP: 1.0000000000 16 --> 17 OVERLAP: 1.0000000000 20 --> 18 OVERLAP: 1.0000000000 18 --> 19 OVERLAP: 1.0000000000 19 --> 20 OVERLAP: 1.0000000000 23 --> 22 OVERLAP: 1.0000000000 24 --> 23 OVERLAP: 1.0000000000 27 --> 24 OVERLAP: 1.0000000000 26 --> 25 OVERLAP: 1.0000000000 25 --> 26 OVERLAP: 1.0000000000 22 --> 27 OVERLAP: 1.0000000000 30 --> 29 OVERLAP: 1.0000000000 29 --> 30 OVERLAP: 1.0000000000 33 --> 31 OVERLAP: 1.0000000000 31 --> 32 OVERLAP: 1.0000000000 32 --> 33 OVERLAP: 1.0000000000 38 --> 36 OVERLAP: 1.0000000000 36 --> 37 OVERLAP: 1.0000000000 37 --> 38 OVERLAP: 1.0000000000 43 --> 42 OVERLAP: 1.0000000000 44 --> 43 OVERLAP: 1.0000000000 42 --> 44 OVERLAP: 1.0000000000 49 --> 48 OVERLAP: 1.0000000000 50 --> 49 OVERLAP: 1.0000000000 48 --> 50 OVERLAP: 1.0000000000 53 --> 52 OVERLAP: 1.0000000000 52 --> 53 OVERLAP: 1.0000000000 56 --> 54 OVERLAP: 1.0000000000 54 --> 56 OVERLAP: 1.0000000000 59 --> 58 OVERLAP: 1.0000000000 58 --> 59 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 60 --> 62 OVERLAP: 1.0000000000 68 --> 67 OVERLAP: 1.0000000000 67 --> 68 OVERLAP: 1.0000000000 71 --> 70 OVERLAP: 1.0000000000 70 --> 71 OVERLAP: 1.0000000000 74 --> 72 OVERLAP: 1.0000000000 72 --> 74 OVERLAP: 1.0000000000 SMOSEL: Reordered (electronic) vectors in fermion ircop 2 --------------------------------------------------------- 3 --> 2 OVERLAP: 1.0000000000 2 --> 3 OVERLAP: 1.0000000000 6 --> 5 OVERLAP: 1.0000000000 5 --> 6 OVERLAP: 1.0000000000 13 --> 11 OVERLAP: 1.0000000000 11 --> 12 OVERLAP: 1.0000000000 12 --> 13 OVERLAP: 1.0000000000 17 --> 14 OVERLAP: 1.0000000000 18 --> 15 OVERLAP: 1.0000000000 19 --> 17 OVERLAP: 1.0000000000 14 --> 18 OVERLAP: 1.0000000000 15 --> 19 OVERLAP: 1.0000000000 25 --> 21 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 28 --> 23 OVERLAP: 1.0000000000 27 --> 24 OVERLAP: 1.0000000000 26 --> 25 OVERLAP: 1.0000000000 32 --> 26 OVERLAP: 1.0000000000 31 --> 27 OVERLAP: 1.0000000000 30 --> 28 OVERLAP: 1.0000000000 23 --> 30 OVERLAP: 1.0000000000 22 --> 31 OVERLAP: 1.0000000000 21 --> 32 OVERLAP: 1.0000000000 35 --> 33 OVERLAP: 1.0000000000 33 --> 35 OVERLAP: 1.0000000000 39 --> 36 OVERLAP: 1.0000000000 36 --> 37 OVERLAP: 1.0000000000 37 --> 38 OVERLAP: 1.0000000000 38 --> 39 OVERLAP: 1.0000000000 42 --> 41 OVERLAP: 1.0000000000 41 --> 42 OVERLAP: 1.0000000000 45 --> 43 OVERLAP: 1.0000000000 43 --> 44 OVERLAP: 1.0000000000 44 --> 45 OVERLAP: 1.0000000000 49 --> 46 OVERLAP: 1.0000000000 46 --> 48 OVERLAP: 1.0000000000 48 --> 49 OVERLAP: 1.0000000000 52 --> 51 OVERLAP: 1.0000000000 51 --> 52 OVERLAP: 1.0000000000 55 --> 53 OVERLAP: 1.0000000000 53 --> 54 OVERLAP: 1.0000000000 54 --> 55 OVERLAP: 1.0000000000 58 --> 57 OVERLAP: 1.0000000000 57 --> 58 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 61 --> 62 OVERLAP: 1.0000000000 69 --> 68 OVERLAP: 1.0000000000 68 --> 69 OVERLAP: 1.0000000000 71 --> 70 OVERLAP: 1.0000000000 70 --> 71 OVERLAP: 1.0000000000 79 --> 78 OVERLAP: 1.0000000000 78 --> 79 OVERLAP: 1.0000000000 81 --> 80 OVERLAP: 1.0000000000 80 --> 81 OVERLAP: 1.0000000000 85 --> 83 OVERLAP: 1.0000000000 83 --> 84 OVERLAP: 1.0000000000 84 --> 85 OVERLAP: 1.0000000000 91 --> 90 OVERLAP: 1.0000000000 92 --> 91 OVERLAP: 1.0000000000 90 --> 92 OVERLAP: 1.0000000000 102 --> 101 OVERLAP: 1.0000000000 101 --> 102 OVERLAP: 1.0000000000 105 --> 104 OVERLAP: 1.0000000000 104 --> 105 OVERLAP: 1.0000000000 >>> Total wall time: 0.00000000s >>> Total CPU time :21.75969200s ########## END ITERATION NO. 12 ########## Thu Aug 21 17:30:06 2014 It. 12 -16149.95040342 4.00D-11 4.76D-08 3.87D-08 DIIS 9 21.75969200s LL Thu Aug 21 ########## START ITERATION NO. 13 ########## Thu Aug 21 17:30:08 2014 13 *** Differential density matrix. DCOVLP = 1.0000 13 *** Differential density matrix. DVOVLP( 1) = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 15.20% 65.31% 3.55% 13.57% 16.50048828s SMOSEL: Reordered (electronic) vectors in fermion ircop 1 --------------------------------------------------------- 5 --> 4 OVERLAP: 1.0000000000 4 --> 5 OVERLAP: 1.0000000000 8 --> 7 OVERLAP: 1.0000000000 7 --> 8 OVERLAP: 1.0000000000 11 --> 10 OVERLAP: 1.0000000000 10 --> 11 OVERLAP: 1.0000000000 13 --> 12 OVERLAP: 1.0000000000 12 --> 13 OVERLAP: 1.0000000000 17 --> 16 OVERLAP: 1.0000000000 16 --> 17 OVERLAP: 1.0000000000 20 --> 18 OVERLAP: 1.0000000000 18 --> 19 OVERLAP: 1.0000000000 19 --> 20 OVERLAP: 1.0000000000 23 --> 22 OVERLAP: 1.0000000000 24 --> 23 OVERLAP: 1.0000000000 27 --> 24 OVERLAP: 1.0000000000 26 --> 25 OVERLAP: 1.0000000000 25 --> 26 OVERLAP: 1.0000000000 22 --> 27 OVERLAP: 1.0000000000 30 --> 29 OVERLAP: 1.0000000000 29 --> 30 OVERLAP: 1.0000000000 33 --> 31 OVERLAP: 1.0000000000 31 --> 32 OVERLAP: 1.0000000000 32 --> 33 OVERLAP: 1.0000000000 35 --> 34 OVERLAP: 1.0000000000 34 --> 35 OVERLAP: 1.0000000000 37 --> 36 OVERLAP: 1.0000000000 38 --> 37 OVERLAP: 1.0000000000 36 --> 38 OVERLAP: 1.0000000000 43 --> 42 OVERLAP: 1.0000000000 44 --> 43 OVERLAP: 1.0000000000 42 --> 44 OVERLAP: 1.0000000000 49 --> 48 OVERLAP: 1.0000000000 48 --> 49 OVERLAP: 1.0000000000 53 --> 52 OVERLAP: 1.0000000000 52 --> 53 OVERLAP: 1.0000000000 55 --> 54 OVERLAP: 1.0000000000 54 --> 55 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 60 --> 62 OVERLAP: 1.0000000000 67 --> 66 OVERLAP: 1.0000000000 68 --> 67 OVERLAP: 1.0000000000 66 --> 68 OVERLAP: 1.0000000000 74 --> 72 OVERLAP: 1.0000000000 72 --> 74 OVERLAP: 1.0000000000 SMOSEL: Reordered (electronic) vectors in fermion ircop 2 --------------------------------------------------------- 3 --> 2 OVERLAP: 1.0000000000 2 --> 3 OVERLAP: 1.0000000000 9 --> 8 OVERLAP: 1.0000000000 8 --> 9 OVERLAP: 1.0000000000 13 --> 11 OVERLAP: 1.0000000000 11 --> 12 OVERLAP: 1.0000000000 12 --> 13 OVERLAP: 1.0000000000 17 --> 14 OVERLAP: 1.0000000000 18 --> 15 OVERLAP: 1.0000000000 19 --> 17 OVERLAP: 1.0000000000 14 --> 18 OVERLAP: 1.0000000000 15 --> 19 OVERLAP: 1.0000000000 25 --> 21 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 28 --> 23 OVERLAP: 1.0000000000 27 --> 24 OVERLAP: 1.0000000000 26 --> 25 OVERLAP: 1.0000000000 32 --> 26 OVERLAP: 1.0000000000 31 --> 27 OVERLAP: 1.0000000000 29 --> 28 OVERLAP: 1.0000000000 30 --> 29 OVERLAP: 1.0000000000 23 --> 30 OVERLAP: 1.0000000000 21 --> 31 OVERLAP: 1.0000000000 22 --> 32 OVERLAP: 1.0000000000 35 --> 33 OVERLAP: 1.0000000000 33 --> 35 OVERLAP: 1.0000000000 39 --> 36 OVERLAP: 1.0000000000 36 --> 37 OVERLAP: 1.0000000000 37 --> 38 OVERLAP: 1.0000000000 38 --> 39 OVERLAP: 1.0000000000 42 --> 41 OVERLAP: 1.0000000000 41 --> 42 OVERLAP: 1.0000000000 45 --> 43 OVERLAP: 1.0000000000 43 --> 44 OVERLAP: 1.0000000000 44 --> 45 OVERLAP: 1.0000000000 49 --> 46 OVERLAP: 1.0000000000 46 --> 47 OVERLAP: 1.0000000000 47 --> 49 OVERLAP: 1.0000000000 52 --> 51 OVERLAP: 1.0000000000 51 --> 52 OVERLAP: 1.0000000000 54 --> 53 OVERLAP: 1.0000000000 55 --> 54 OVERLAP: 1.0000000000 53 --> 55 OVERLAP: 1.0000000000 57 --> 56 OVERLAP: 1.0000000000 56 --> 57 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 60 --> 62 OVERLAP: 1.0000000000 64 --> 63 OVERLAP: 1.0000000000 63 --> 64 OVERLAP: 1.0000000000 71 --> 70 OVERLAP: 1.0000000000 70 --> 71 OVERLAP: 1.0000000000 75 --> 73 OVERLAP: 1.0000000000 73 --> 75 OVERLAP: 1.0000000000 81 --> 80 OVERLAP: 1.0000000000 80 --> 81 OVERLAP: 1.0000000000 92 --> 91 OVERLAP: 1.0000000000 91 --> 92 OVERLAP: 1.0000000000 102 --> 101 OVERLAP: 1.0000000000 101 --> 102 OVERLAP: 1.0000000000 105 --> 104 OVERLAP: 1.0000000000 104 --> 105 OVERLAP: 1.0000000000 >>> Total wall time: 0.00000000s >>> Total CPU time :19.53203000s ########## END ITERATION NO. 13 ########## Thu Aug 21 17:30:08 2014 It. 13 -16149.95040342 -7.64D-11 1.22D-08 3.77D-09 DIIS 2 19.53203000s LL Thu Aug 21 ########## START ITERATION NO. 14 ########## Thu Aug 21 17:30:09 2014 14 *** Differential density matrix. DCOVLP = 1.0000 14 *** Differential density matrix. DVOVLP( 1) = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 22.79% 67.40% 4.02% 12.51% 17.35937500s SMOSEL: Reordered (electronic) vectors in fermion ircop 1 --------------------------------------------------------- 5 --> 4 OVERLAP: 1.0000000000 4 --> 5 OVERLAP: 1.0000000000 8 --> 7 OVERLAP: 1.0000000000 7 --> 8 OVERLAP: 1.0000000000 11 --> 10 OVERLAP: 1.0000000000 10 --> 11 OVERLAP: 1.0000000000 17 --> 16 OVERLAP: 1.0000000000 16 --> 17 OVERLAP: 1.0000000000 20 --> 18 OVERLAP: 1.0000000000 18 --> 20 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 27 --> 24 OVERLAP: 1.0000000000 26 --> 25 OVERLAP: 1.0000000000 25 --> 26 OVERLAP: 1.0000000000 22 --> 27 OVERLAP: 1.0000000000 30 --> 29 OVERLAP: 1.0000000000 29 --> 30 OVERLAP: 1.0000000000 33 --> 31 OVERLAP: 1.0000000000 31 --> 32 OVERLAP: 1.0000000000 32 --> 33 OVERLAP: 1.0000000000 35 --> 34 OVERLAP: 1.0000000000 34 --> 35 OVERLAP: 1.0000000000 37 --> 36 OVERLAP: 1.0000000000 38 --> 37 OVERLAP: 1.0000000000 36 --> 38 OVERLAP: 1.0000000000 43 --> 42 OVERLAP: 1.0000000000 44 --> 43 OVERLAP: 1.0000000000 42 --> 44 OVERLAP: 1.0000000000 49 --> 48 OVERLAP: 1.0000000000 48 --> 49 OVERLAP: 1.0000000000 55 --> 54 OVERLAP: 1.0000000000 54 --> 55 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 61 --> 62 OVERLAP: 1.0000000000 68 --> 67 OVERLAP: 1.0000000000 67 --> 68 OVERLAP: 1.0000000000 74 --> 72 OVERLAP: 1.0000000000 72 --> 74 OVERLAP: 1.0000000000 SMOSEL: Reordered (electronic) vectors in fermion ircop 2 --------------------------------------------------------- 3 --> 2 OVERLAP: 1.0000000000 2 --> 3 OVERLAP: 1.0000000000 6 --> 5 OVERLAP: 1.0000000000 5 --> 6 OVERLAP: 1.0000000000 13 --> 11 OVERLAP: 1.0000000000 11 --> 13 OVERLAP: 1.0000000000 17 --> 14 OVERLAP: 1.0000000000 18 --> 15 OVERLAP: 1.0000000000 19 --> 17 OVERLAP: 1.0000000000 14 --> 18 OVERLAP: 1.0000000000 15 --> 19 OVERLAP: 1.0000000000 25 --> 21 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 28 --> 23 OVERLAP: 1.0000000000 27 --> 24 OVERLAP: 1.0000000000 26 --> 25 OVERLAP: 1.0000000000 32 --> 26 OVERLAP: 1.0000000000 31 --> 27 OVERLAP: 1.0000000000 29 --> 28 OVERLAP: 1.0000000000 30 --> 29 OVERLAP: 1.0000000000 23 --> 30 OVERLAP: 1.0000000000 21 --> 31 OVERLAP: 1.0000000000 22 --> 32 OVERLAP: 1.0000000000 35 --> 33 OVERLAP: 1.0000000000 33 --> 35 OVERLAP: 1.0000000000 39 --> 36 OVERLAP: 1.0000000000 36 --> 37 OVERLAP: 1.0000000000 37 --> 38 OVERLAP: 1.0000000000 38 --> 39 OVERLAP: 1.0000000000 42 --> 41 OVERLAP: 1.0000000000 41 --> 42 OVERLAP: 1.0000000000 45 --> 43 OVERLAP: 1.0000000000 43 --> 44 OVERLAP: 1.0000000000 44 --> 45 OVERLAP: 1.0000000000 49 --> 46 OVERLAP: 1.0000000000 46 --> 47 OVERLAP: 1.0000000000 47 --> 49 OVERLAP: 1.0000000000 52 --> 51 OVERLAP: 1.0000000000 51 --> 52 OVERLAP: 1.0000000000 55 --> 53 OVERLAP: 1.0000000000 53 --> 55 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 60 --> 62 OVERLAP: 1.0000000000 64 --> 63 OVERLAP: 1.0000000000 63 --> 64 OVERLAP: 1.0000000000 69 --> 68 OVERLAP: 1.0000000000 68 --> 69 OVERLAP: 1.0000000000 71 --> 70 OVERLAP: 1.0000000000 70 --> 71 OVERLAP: 1.0000000000 75 --> 73 OVERLAP: 1.0000000000 73 --> 75 OVERLAP: 1.0000000000 79 --> 78 OVERLAP: 1.0000000000 78 --> 79 OVERLAP: 1.0000000000 81 --> 80 OVERLAP: 1.0000000000 80 --> 81 OVERLAP: 1.0000000000 85 --> 84 OVERLAP: 1.0000000000 84 --> 85 OVERLAP: 1.0000000000 92 --> 91 OVERLAP: 1.0000000000 91 --> 92 OVERLAP: 1.0000000000 96 --> 95 OVERLAP: 1.0000000000 95 --> 96 OVERLAP: 1.0000000000 102 --> 101 OVERLAP: 1.0000000000 101 --> 102 OVERLAP: 1.0000000000 105 --> 104 OVERLAP: 1.0000000000 104 --> 105 OVERLAP: 1.0000000000 >>> Total wall time: 0.00000000s >>> Total CPU time :19.61201900s ########## END ITERATION NO. 14 ########## Thu Aug 21 17:30:09 2014 It. 14 -16149.95040342 2.18D-10 -1.69D-08 2.63D-09 DAMP 25% 19.61201900s LL Thu Aug 21 ########## START ITERATION NO. 15 ########## Thu Aug 21 17:30:11 2014 15 *** Differential density matrix. DCOVLP = 1.0000 15 *** Differential density matrix. DVOVLP( 1) = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 25.37% 67.29% 4.07% 12.38% 16.40252686s SMOSEL: Reordered (electronic) vectors in fermion ircop 1 --------------------------------------------------------- 7 --> 6 OVERLAP: 1.0000000000 6 --> 7 OVERLAP: 1.0000000000 11 --> 10 OVERLAP: 1.0000000000 10 --> 11 OVERLAP: 1.0000000000 13 --> 12 OVERLAP: 1.0000000000 12 --> 13 OVERLAP: 1.0000000000 17 --> 16 OVERLAP: 1.0000000000 16 --> 17 OVERLAP: 1.0000000000 20 --> 18 OVERLAP: 1.0000000000 18 --> 20 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 27 --> 24 OVERLAP: 1.0000000000 22 --> 27 OVERLAP: 1.0000000000 32 --> 31 OVERLAP: 1.0000000000 31 --> 32 OVERLAP: 1.0000000000 35 --> 34 OVERLAP: 1.0000000000 34 --> 35 OVERLAP: 1.0000000000 37 --> 36 OVERLAP: 1.0000000000 38 --> 37 OVERLAP: 1.0000000000 36 --> 38 OVERLAP: 1.0000000000 43 --> 42 OVERLAP: 1.0000000000 44 --> 43 OVERLAP: 1.0000000000 42 --> 44 OVERLAP: 1.0000000000 49 --> 48 OVERLAP: 1.0000000000 50 --> 49 OVERLAP: 1.0000000000 48 --> 50 OVERLAP: 1.0000000000 53 --> 52 OVERLAP: 1.0000000000 52 --> 53 OVERLAP: 1.0000000000 55 --> 54 OVERLAP: 1.0000000000 56 --> 55 OVERLAP: 1.0000000000 54 --> 56 OVERLAP: 1.0000000000 59 --> 58 OVERLAP: 1.0000000000 58 --> 59 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 60 --> 62 OVERLAP: 1.0000000000 68 --> 67 OVERLAP: 1.0000000000 67 --> 68 OVERLAP: 1.0000000000 SMOSEL: Reordered (electronic) vectors in fermion ircop 2 --------------------------------------------------------- 3 --> 2 OVERLAP: 1.0000000000 2 --> 3 OVERLAP: 1.0000000000 6 --> 5 OVERLAP: 1.0000000000 5 --> 6 OVERLAP: 1.0000000000 9 --> 8 OVERLAP: 1.0000000000 8 --> 9 OVERLAP: 1.0000000000 12 --> 11 OVERLAP: 1.0000000000 13 --> 12 OVERLAP: 1.0000000000 11 --> 13 OVERLAP: 1.0000000000 16 --> 14 OVERLAP: 1.0000000000 17 --> 15 OVERLAP: 1.0000000000 18 --> 16 OVERLAP: 1.0000000000 19 --> 17 OVERLAP: 1.0000000000 15 --> 18 OVERLAP: 1.0000000000 14 --> 19 OVERLAP: 1.0000000000 25 --> 21 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 28 --> 23 OVERLAP: 1.0000000000 27 --> 24 OVERLAP: 1.0000000000 26 --> 25 OVERLAP: 1.0000000000 32 --> 26 OVERLAP: 1.0000000000 31 --> 27 OVERLAP: 1.0000000000 30 --> 28 OVERLAP: 1.0000000000 23 --> 30 OVERLAP: 1.0000000000 21 --> 31 OVERLAP: 1.0000000000 22 --> 32 OVERLAP: 1.0000000000 35 --> 33 OVERLAP: 1.0000000000 33 --> 35 OVERLAP: 1.0000000000 39 --> 36 OVERLAP: 1.0000000000 36 --> 37 OVERLAP: 1.0000000000 37 --> 38 OVERLAP: 1.0000000000 38 --> 39 OVERLAP: 1.0000000000 42 --> 41 OVERLAP: 1.0000000000 41 --> 42 OVERLAP: 1.0000000000 45 --> 43 OVERLAP: 1.0000000000 43 --> 45 OVERLAP: 1.0000000000 49 --> 46 OVERLAP: 1.0000000000 46 --> 49 OVERLAP: 1.0000000000 54 --> 53 OVERLAP: 1.0000000000 55 --> 54 OVERLAP: 1.0000000000 53 --> 55 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 60 --> 62 OVERLAP: 1.0000000000 65 --> 64 OVERLAP: 1.0000000000 66 --> 65 OVERLAP: 1.0000000000 64 --> 66 OVERLAP: 1.0000000000 69 --> 68 OVERLAP: 1.0000000000 68 --> 69 OVERLAP: 1.0000000000 75 --> 74 OVERLAP: 1.0000000000 74 --> 75 OVERLAP: 1.0000000000 79 --> 78 OVERLAP: 1.0000000000 78 --> 79 OVERLAP: 1.0000000000 81 --> 80 OVERLAP: 1.0000000000 80 --> 81 OVERLAP: 1.0000000000 85 --> 83 OVERLAP: 1.0000000000 83 --> 85 OVERLAP: 1.0000000000 91 --> 90 OVERLAP: 1.0000000000 92 --> 91 OVERLAP: 1.0000000000 90 --> 92 OVERLAP: 1.0000000000 96 --> 95 OVERLAP: 1.0000000000 95 --> 96 OVERLAP: 1.0000000000 102 --> 101 OVERLAP: 1.0000000000 101 --> 102 OVERLAP: 1.0000000000 105 --> 104 OVERLAP: 1.0000000000 104 --> 105 OVERLAP: 1.0000000000 >>> Total wall time: 0.00000000s >>> Total CPU time :18.15823900s ########## END ITERATION NO. 15 ########## Thu Aug 21 17:30:11 2014 It. 15 -16149.95040342 1.15D-10 2.86D-08 3.22D-09 DAMP 25% 18.15823900s LL Thu Aug 21 ########## START ITERATION NO. 16 ########## Thu Aug 21 17:30:13 2014 16 *** Differential density matrix. DCOVLP = 1.0000 16 *** Differential density matrix. DVOVLP( 1) = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 27.36% 65.92% 4.87% 13.31% 16.01959229s SMOSEL: Reordered (electronic) vectors in fermion ircop 1 --------------------------------------------------------- 11 --> 10 OVERLAP: 1.0000000000 10 --> 11 OVERLAP: 1.0000000000 17 --> 16 OVERLAP: 1.0000000000 16 --> 17 OVERLAP: 1.0000000000 20 --> 18 OVERLAP: 1.0000000000 18 --> 20 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 27 --> 24 OVERLAP: 1.0000000000 22 --> 27 OVERLAP: 1.0000000000 32 --> 31 OVERLAP: 1.0000000000 33 --> 32 OVERLAP: 1.0000000000 31 --> 33 OVERLAP: 1.0000000000 35 --> 34 OVERLAP: 1.0000000000 34 --> 35 OVERLAP: 1.0000000000 37 --> 36 OVERLAP: 1.0000000000 36 --> 37 OVERLAP: 1.0000000000 44 --> 42 OVERLAP: 1.0000000000 42 --> 44 OVERLAP: 1.0000000000 49 --> 48 OVERLAP: 1.0000000000 48 --> 49 OVERLAP: 1.0000000000 53 --> 52 OVERLAP: 1.0000000000 52 --> 53 OVERLAP: 1.0000000000 55 --> 54 OVERLAP: 1.0000000000 54 --> 55 OVERLAP: 1.0000000000 59 --> 58 OVERLAP: 1.0000000000 58 --> 59 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 60 --> 62 OVERLAP: 1.0000000000 68 --> 67 OVERLAP: 1.0000000000 67 --> 68 OVERLAP: 1.0000000000 SMOSEL: Reordered (electronic) vectors in fermion ircop 2 --------------------------------------------------------- 6 --> 5 OVERLAP: 1.0000000000 5 --> 6 OVERLAP: 1.0000000000 9 --> 8 OVERLAP: 1.0000000000 8 --> 9 OVERLAP: 1.0000000000 12 --> 11 OVERLAP: 1.0000000000 13 --> 12 OVERLAP: 1.0000000000 11 --> 13 OVERLAP: 1.0000000000 16 --> 14 OVERLAP: 1.0000000000 19 --> 15 OVERLAP: 1.0000000000 17 --> 16 OVERLAP: 1.0000000000 18 --> 17 OVERLAP: 1.0000000000 15 --> 18 OVERLAP: 1.0000000000 14 --> 19 OVERLAP: 1.0000000000 25 --> 21 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 28 --> 23 OVERLAP: 1.0000000000 27 --> 24 OVERLAP: 1.0000000000 26 --> 25 OVERLAP: 1.0000000000 32 --> 26 OVERLAP: 1.0000000000 31 --> 27 OVERLAP: 1.0000000000 29 --> 28 OVERLAP: 1.0000000000 30 --> 29 OVERLAP: 1.0000000000 23 --> 30 OVERLAP: 1.0000000000 21 --> 31 OVERLAP: 1.0000000000 22 --> 32 OVERLAP: 1.0000000000 35 --> 33 OVERLAP: 1.0000000000 33 --> 35 OVERLAP: 1.0000000000 39 --> 36 OVERLAP: 1.0000000000 36 --> 37 OVERLAP: 1.0000000000 37 --> 38 OVERLAP: 1.0000000000 38 --> 39 OVERLAP: 1.0000000000 42 --> 41 OVERLAP: 1.0000000000 41 --> 42 OVERLAP: 1.0000000000 45 --> 43 OVERLAP: 1.0000000000 43 --> 45 OVERLAP: 1.0000000000 49 --> 46 OVERLAP: 1.0000000000 46 --> 47 OVERLAP: 1.0000000000 47 --> 49 OVERLAP: 1.0000000000 55 --> 53 OVERLAP: 1.0000000000 53 --> 54 OVERLAP: 1.0000000000 54 --> 55 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 60 --> 62 OVERLAP: 1.0000000000 66 --> 65 OVERLAP: 1.0000000000 65 --> 66 OVERLAP: 1.0000000000 69 --> 68 OVERLAP: 1.0000000000 68 --> 69 OVERLAP: 1.0000000000 79 --> 78 OVERLAP: 1.0000000000 78 --> 79 OVERLAP: 1.0000000000 81 --> 80 OVERLAP: 1.0000000000 80 --> 81 OVERLAP: 1.0000000000 85 --> 83 OVERLAP: 1.0000000000 83 --> 84 OVERLAP: 1.0000000000 84 --> 85 OVERLAP: 1.0000000000 91 --> 90 OVERLAP: 1.0000000000 92 --> 91 OVERLAP: 1.0000000000 90 --> 92 OVERLAP: 1.0000000000 94 --> 93 OVERLAP: 1.0000000000 93 --> 94 OVERLAP: 1.0000000000 96 --> 95 OVERLAP: 1.0000000000 95 --> 96 OVERLAP: 1.0000000000 102 --> 101 OVERLAP: 1.0000000000 101 --> 102 OVERLAP: 1.0000000000 105 --> 104 OVERLAP: 1.0000000000 104 --> 105 OVERLAP: 1.0000000000 >>> Total wall time: 0.00000000s >>> Total CPU time :17.34036400s ########## END ITERATION NO. 16 ########## Thu Aug 21 17:30:13 2014 It. 16 -16149.95040342 -6.55D-11 3.86D-08 3.00D-09 DAMP 25% 17.34036400s LL Thu Aug 21 ########## START ITERATION NO. 17 ########## Thu Aug 21 17:30:14 2014 17 *** Differential density matrix. DCOVLP = 1.0000 17 *** Differential density matrix. DVOVLP( 1) = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 28.16% 65.67% 4.76% 13.25% 13.72991943s SMOSEL: Reordered (electronic) vectors in fermion ircop 1 --------------------------------------------------------- 5 --> 4 OVERLAP: 1.0000000000 4 --> 5 OVERLAP: 1.0000000000 8 --> 7 OVERLAP: 1.0000000000 7 --> 8 OVERLAP: 1.0000000000 11 --> 10 OVERLAP: 1.0000000000 10 --> 11 OVERLAP: 1.0000000000 13 --> 12 OVERLAP: 1.0000000000 12 --> 13 OVERLAP: 1.0000000000 17 --> 16 OVERLAP: 1.0000000000 16 --> 17 OVERLAP: 1.0000000000 20 --> 18 OVERLAP: 1.0000000000 18 --> 19 OVERLAP: 1.0000000000 19 --> 20 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 27 --> 24 OVERLAP: 1.0000000000 22 --> 27 OVERLAP: 1.0000000000 30 --> 29 OVERLAP: 1.0000000000 29 --> 30 OVERLAP: 1.0000000000 32 --> 31 OVERLAP: 1.0000000000 33 --> 32 OVERLAP: 1.0000000000 31 --> 33 OVERLAP: 1.0000000000 35 --> 34 OVERLAP: 1.0000000000 34 --> 35 OVERLAP: 1.0000000000 37 --> 36 OVERLAP: 1.0000000000 36 --> 37 OVERLAP: 1.0000000000 43 --> 42 OVERLAP: 1.0000000000 42 --> 43 OVERLAP: 1.0000000000 49 --> 48 OVERLAP: 1.0000000000 48 --> 49 OVERLAP: 1.0000000000 55 --> 54 OVERLAP: 1.0000000000 54 --> 55 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 61 --> 62 OVERLAP: 1.0000000000 74 --> 73 OVERLAP: 1.0000000000 73 --> 74 OVERLAP: 1.0000000000 SMOSEL: Reordered (electronic) vectors in fermion ircop 2 --------------------------------------------------------- 6 --> 5 OVERLAP: 1.0000000000 5 --> 6 OVERLAP: 1.0000000000 9 --> 8 OVERLAP: 1.0000000000 8 --> 9 OVERLAP: 1.0000000000 18 --> 14 OVERLAP: 1.0000000000 19 --> 15 OVERLAP: 1.0000000000 14 --> 18 OVERLAP: 1.0000000000 15 --> 19 OVERLAP: 1.0000000000 25 --> 21 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 28 --> 23 OVERLAP: 1.0000000000 27 --> 24 OVERLAP: 1.0000000000 26 --> 25 OVERLAP: 1.0000000000 32 --> 26 OVERLAP: 1.0000000000 31 --> 27 OVERLAP: 1.0000000000 29 --> 28 OVERLAP: 1.0000000000 30 --> 29 OVERLAP: 1.0000000000 23 --> 30 OVERLAP: 1.0000000000 21 --> 31 OVERLAP: 1.0000000000 22 --> 32 OVERLAP: 1.0000000000 35 --> 33 OVERLAP: 1.0000000000 33 --> 35 OVERLAP: 1.0000000000 39 --> 36 OVERLAP: 1.0000000000 36 --> 38 OVERLAP: 1.0000000000 38 --> 39 OVERLAP: 1.0000000000 42 --> 41 OVERLAP: 1.0000000000 41 --> 42 OVERLAP: 1.0000000000 45 --> 43 OVERLAP: 1.0000000000 43 --> 45 OVERLAP: 1.0000000000 49 --> 46 OVERLAP: 1.0000000000 46 --> 47 OVERLAP: 1.0000000000 47 --> 49 OVERLAP: 1.0000000000 52 --> 51 OVERLAP: 1.0000000000 51 --> 52 OVERLAP: 1.0000000000 54 --> 53 OVERLAP: 1.0000000000 53 --> 54 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 60 --> 62 OVERLAP: 1.0000000000 65 --> 63 OVERLAP: 1.0000000000 63 --> 64 OVERLAP: 1.0000000000 66 --> 65 OVERLAP: 1.0000000000 64 --> 66 OVERLAP: 1.0000000000 69 --> 68 OVERLAP: 1.0000000000 68 --> 69 OVERLAP: 1.0000000000 71 --> 70 OVERLAP: 1.0000000000 70 --> 71 OVERLAP: 1.0000000000 76 --> 74 OVERLAP: 1.0000000000 74 --> 75 OVERLAP: 1.0000000000 75 --> 76 OVERLAP: 1.0000000000 79 --> 78 OVERLAP: 1.0000000000 78 --> 79 OVERLAP: 1.0000000000 81 --> 80 OVERLAP: 1.0000000000 80 --> 81 OVERLAP: 1.0000000000 85 --> 83 OVERLAP: 1.0000000000 83 --> 84 OVERLAP: 1.0000000000 84 --> 85 OVERLAP: 1.0000000000 89 --> 88 OVERLAP: 1.0000000000 88 --> 89 OVERLAP: 1.0000000000 92 --> 90 OVERLAP: 1.0000000000 90 --> 92 OVERLAP: 1.0000000000 94 --> 93 OVERLAP: 1.0000000000 93 --> 94 OVERLAP: 1.0000000000 96 --> 95 OVERLAP: 1.0000000000 95 --> 96 OVERLAP: 1.0000000000 102 --> 101 OVERLAP: 1.0000000000 101 --> 102 OVERLAP: 1.0000000000 105 --> 104 OVERLAP: 1.0000000000 104 --> 105 OVERLAP: 1.0000000000 >>> Total wall time: 0.00000000s >>> Total CPU time :17.26737500s ########## END ITERATION NO. 17 ########## Thu Aug 21 17:30:14 2014 It. 17 -16149.95040342 7.28D-12 -9.68D-09 2.61D-09 DAMP 25% 17.26737500s LL Thu Aug 21 ########## START ITERATION NO. 18 ########## Thu Aug 21 17:30:16 2014 18 *** Differential density matrix. DCOVLP = 1.0000 18 *** Differential density matrix. DVOVLP( 1) = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 29.84% 64.46% 4.56% 12.94% 13.72192383s SMOSEL: Reordered (electronic) vectors in fermion ircop 1 --------------------------------------------------------- 5 --> 4 OVERLAP: 1.0000000000 4 --> 5 OVERLAP: 1.0000000000 8 --> 7 OVERLAP: 1.0000000000 7 --> 8 OVERLAP: 1.0000000000 11 --> 10 OVERLAP: 1.0000000000 10 --> 11 OVERLAP: 1.0000000000 13 --> 12 OVERLAP: 1.0000000000 12 --> 13 OVERLAP: 1.0000000000 17 --> 16 OVERLAP: 1.0000000000 16 --> 17 OVERLAP: 1.0000000000 20 --> 18 OVERLAP: 1.0000000000 18 --> 20 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 27 --> 24 OVERLAP: 1.0000000000 22 --> 27 OVERLAP: 1.0000000000 30 --> 29 OVERLAP: 1.0000000000 29 --> 30 OVERLAP: 1.0000000000 33 --> 31 OVERLAP: 1.0000000000 31 --> 33 OVERLAP: 1.0000000000 35 --> 34 OVERLAP: 1.0000000000 34 --> 35 OVERLAP: 1.0000000000 37 --> 36 OVERLAP: 1.0000000000 36 --> 37 OVERLAP: 1.0000000000 44 --> 42 OVERLAP: 1.0000000000 42 --> 44 OVERLAP: 1.0000000000 49 --> 48 OVERLAP: 1.0000000000 48 --> 49 OVERLAP: 1.0000000000 55 --> 54 OVERLAP: 1.0000000000 54 --> 55 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 60 --> 62 OVERLAP: 1.0000000000 68 --> 67 OVERLAP: 1.0000000000 67 --> 68 OVERLAP: 1.0000000000 74 --> 73 OVERLAP: 1.0000000000 73 --> 74 OVERLAP: 1.0000000000 SMOSEL: Reordered (electronic) vectors in fermion ircop 2 --------------------------------------------------------- 6 --> 5 OVERLAP: 1.0000000000 5 --> 6 OVERLAP: 1.0000000000 9 --> 8 OVERLAP: 1.0000000000 8 --> 9 OVERLAP: 1.0000000000 12 --> 11 OVERLAP: 1.0000000000 13 --> 12 OVERLAP: 1.0000000000 11 --> 13 OVERLAP: 1.0000000000 16 --> 14 OVERLAP: 1.0000000000 18 --> 15 OVERLAP: 1.0000000000 17 --> 16 OVERLAP: 1.0000000000 19 --> 17 OVERLAP: 1.0000000000 14 --> 18 OVERLAP: 1.0000000000 15 --> 19 OVERLAP: 1.0000000000 25 --> 21 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 28 --> 23 OVERLAP: 1.0000000000 27 --> 24 OVERLAP: 1.0000000000 26 --> 25 OVERLAP: 1.0000000000 32 --> 26 OVERLAP: 1.0000000000 31 --> 27 OVERLAP: 1.0000000000 29 --> 28 OVERLAP: 1.0000000000 30 --> 29 OVERLAP: 1.0000000000 23 --> 30 OVERLAP: 1.0000000000 21 --> 31 OVERLAP: 1.0000000000 22 --> 32 OVERLAP: 1.0000000000 35 --> 33 OVERLAP: 1.0000000000 33 --> 35 OVERLAP: 1.0000000000 39 --> 36 OVERLAP: 1.0000000000 36 --> 38 OVERLAP: 1.0000000000 38 --> 39 OVERLAP: 1.0000000000 42 --> 41 OVERLAP: 1.0000000000 41 --> 42 OVERLAP: 1.0000000000 45 --> 43 OVERLAP: 1.0000000000 43 --> 44 OVERLAP: 1.0000000000 44 --> 45 OVERLAP: 1.0000000000 49 --> 46 OVERLAP: 1.0000000000 46 --> 47 OVERLAP: 1.0000000000 47 --> 48 OVERLAP: 1.0000000000 48 --> 49 OVERLAP: 1.0000000000 52 --> 51 OVERLAP: 1.0000000000 51 --> 52 OVERLAP: 1.0000000000 54 --> 53 OVERLAP: 1.0000000000 53 --> 54 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 60 --> 62 OVERLAP: 1.0000000000 64 --> 63 OVERLAP: 1.0000000000 65 --> 64 OVERLAP: 1.0000000000 66 --> 65 OVERLAP: 1.0000000000 63 --> 66 OVERLAP: 1.0000000000 69 --> 68 OVERLAP: 1.0000000000 68 --> 69 OVERLAP: 1.0000000000 71 --> 70 OVERLAP: 1.0000000000 70 --> 71 OVERLAP: 1.0000000000 74 --> 73 OVERLAP: 1.0000000000 76 --> 74 OVERLAP: 1.0000000000 73 --> 75 OVERLAP: 1.0000000000 75 --> 76 OVERLAP: 1.0000000000 79 --> 78 OVERLAP: 1.0000000000 78 --> 79 OVERLAP: 1.0000000000 81 --> 80 OVERLAP: 1.0000000000 80 --> 81 OVERLAP: 1.0000000000 85 --> 83 OVERLAP: 1.0000000000 83 --> 85 OVERLAP: 1.0000000000 89 --> 88 OVERLAP: 1.0000000000 88 --> 89 OVERLAP: 1.0000000000 92 --> 90 OVERLAP: 1.0000000000 90 --> 92 OVERLAP: 1.0000000000 94 --> 93 OVERLAP: 1.0000000000 93 --> 94 OVERLAP: 1.0000000000 96 --> 95 OVERLAP: 1.0000000000 95 --> 96 OVERLAP: 1.0000000000 102 --> 101 OVERLAP: 1.0000000000 101 --> 102 OVERLAP: 1.0000000000 105 --> 104 OVERLAP: 1.0000000000 104 --> 105 OVERLAP: 1.0000000000 >>> Total wall time: 0.00000000s >>> Total CPU time :16.99441600s ########## END ITERATION NO. 18 ########## Thu Aug 21 17:30:16 2014 It. 18 -16149.95040342 -1.15D-10 3.95D-08 3.10D-09 DAMP 25% 16.99441600s LL Thu Aug 21 ########## START ITERATION NO. 19 ########## Thu Aug 21 17:30:18 2014 19 *** Differential density matrix. DCOVLP = 1.0000 19 *** Differential density matrix. DVOVLP( 1) = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 29.33% 65.02% 5.16% 13.79% 15.48165894s SMOSEL: Reordered (electronic) vectors in fermion ircop 1 --------------------------------------------------------- 5 --> 4 OVERLAP: 1.0000000000 4 --> 5 OVERLAP: 1.0000000000 8 --> 7 OVERLAP: 1.0000000000 7 --> 8 OVERLAP: 1.0000000000 11 --> 10 OVERLAP: 1.0000000000 10 --> 11 OVERLAP: 1.0000000000 13 --> 12 OVERLAP: 1.0000000000 12 --> 13 OVERLAP: 1.0000000000 17 --> 16 OVERLAP: 1.0000000000 16 --> 17 OVERLAP: 1.0000000000 20 --> 18 OVERLAP: 1.0000000000 18 --> 20 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 27 --> 24 OVERLAP: 1.0000000000 22 --> 27 OVERLAP: 1.0000000000 30 --> 29 OVERLAP: 1.0000000000 29 --> 30 OVERLAP: 1.0000000000 33 --> 31 OVERLAP: 1.0000000000 31 --> 33 OVERLAP: 1.0000000000 35 --> 34 OVERLAP: 1.0000000000 34 --> 35 OVERLAP: 1.0000000000 37 --> 36 OVERLAP: 1.0000000000 36 --> 37 OVERLAP: 1.0000000000 43 --> 42 OVERLAP: 1.0000000000 42 --> 43 OVERLAP: 1.0000000000 49 --> 48 OVERLAP: 1.0000000000 48 --> 49 OVERLAP: 1.0000000000 55 --> 54 OVERLAP: 1.0000000000 54 --> 55 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 60 --> 61 OVERLAP: 1.0000000000 67 --> 66 OVERLAP: 1.0000000000 66 --> 67 OVERLAP: 1.0000000000 74 --> 73 OVERLAP: 1.0000000000 73 --> 74 OVERLAP: 1.0000000000 SMOSEL: Reordered (electronic) vectors in fermion ircop 2 --------------------------------------------------------- 6 --> 5 OVERLAP: 1.0000000000 5 --> 6 OVERLAP: 1.0000000000 9 --> 8 OVERLAP: 1.0000000000 8 --> 9 OVERLAP: 1.0000000000 13 --> 11 OVERLAP: 1.0000000000 11 --> 12 OVERLAP: 1.0000000000 12 --> 13 OVERLAP: 1.0000000000 17 --> 14 OVERLAP: 1.0000000000 19 --> 15 OVERLAP: 1.0000000000 18 --> 17 OVERLAP: 1.0000000000 15 --> 18 OVERLAP: 1.0000000000 14 --> 19 OVERLAP: 1.0000000000 25 --> 21 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 28 --> 23 OVERLAP: 1.0000000000 27 --> 24 OVERLAP: 1.0000000000 26 --> 25 OVERLAP: 1.0000000000 32 --> 26 OVERLAP: 1.0000000000 31 --> 27 OVERLAP: 1.0000000000 29 --> 28 OVERLAP: 1.0000000000 30 --> 29 OVERLAP: 1.0000000000 23 --> 30 OVERLAP: 1.0000000000 21 --> 31 OVERLAP: 1.0000000000 22 --> 32 OVERLAP: 1.0000000000 35 --> 33 OVERLAP: 1.0000000000 33 --> 35 OVERLAP: 1.0000000000 39 --> 36 OVERLAP: 1.0000000000 36 --> 37 OVERLAP: 1.0000000000 37 --> 38 OVERLAP: 1.0000000000 38 --> 39 OVERLAP: 1.0000000000 42 --> 41 OVERLAP: 1.0000000000 41 --> 42 OVERLAP: 1.0000000000 45 --> 43 OVERLAP: 1.0000000000 43 --> 44 OVERLAP: 1.0000000000 44 --> 45 OVERLAP: 1.0000000000 49 --> 46 OVERLAP: 1.0000000000 46 --> 47 OVERLAP: 1.0000000000 47 --> 48 OVERLAP: 1.0000000000 48 --> 49 OVERLAP: 1.0000000000 52 --> 51 OVERLAP: 1.0000000000 51 --> 52 OVERLAP: 1.0000000000 55 --> 53 OVERLAP: 1.0000000000 53 --> 54 OVERLAP: 1.0000000000 54 --> 55 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 60 --> 62 OVERLAP: 1.0000000000 64 --> 63 OVERLAP: 1.0000000000 65 --> 64 OVERLAP: 1.0000000000 66 --> 65 OVERLAP: 1.0000000000 63 --> 66 OVERLAP: 1.0000000000 69 --> 68 OVERLAP: 1.0000000000 68 --> 69 OVERLAP: 1.0000000000 71 --> 70 OVERLAP: 1.0000000000 70 --> 71 OVERLAP: 1.0000000000 75 --> 73 OVERLAP: 1.0000000000 76 --> 74 OVERLAP: 1.0000000000 74 --> 75 OVERLAP: 1.0000000000 73 --> 76 OVERLAP: 1.0000000000 79 --> 78 OVERLAP: 1.0000000000 78 --> 79 OVERLAP: 1.0000000000 82 --> 80 OVERLAP: 1.0000000000 80 --> 81 OVERLAP: 1.0000000000 81 --> 82 OVERLAP: 1.0000000000 85 --> 83 OVERLAP: 1.0000000000 83 --> 84 OVERLAP: 1.0000000000 84 --> 85 OVERLAP: 1.0000000000 89 --> 88 OVERLAP: 1.0000000000 88 --> 89 OVERLAP: 1.0000000000 92 --> 90 OVERLAP: 1.0000000000 90 --> 92 OVERLAP: 1.0000000000 94 --> 93 OVERLAP: 1.0000000000 93 --> 94 OVERLAP: 1.0000000000 96 --> 95 OVERLAP: 1.0000000000 95 --> 96 OVERLAP: 1.0000000000 99 --> 98 OVERLAP: 1.0000000000 98 --> 99 OVERLAP: 1.0000000000 102 --> 101 OVERLAP: 1.0000000000 101 --> 102 OVERLAP: 1.0000000000 105 --> 104 OVERLAP: 1.0000000000 104 --> 105 OVERLAP: 1.0000000000 >>> Total wall time: 0.00000000s >>> Total CPU time :16.89143200s ########## END ITERATION NO. 19 ########## Thu Aug 21 17:30:18 2014 It. 19 -16149.95040342 1.66D-10 -4.36D-08 2.93D-09 DAMP 25% 16.89143200s LL Thu Aug 21 ########## START ITERATION NO. 20 ########## Thu Aug 21 17:30:19 2014 20 *** Differential density matrix. DCOVLP = 1.0000 20 *** Differential density matrix. DVOVLP( 1) = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 30.29% 63.57% 4.74% 13.69% 13.49694824s SMOSEL: Reordered (electronic) vectors in fermion ircop 1 --------------------------------------------------------- 5 --> 4 OVERLAP: 1.0000000000 4 --> 5 OVERLAP: 1.0000000000 8 --> 7 OVERLAP: 1.0000000000 7 --> 8 OVERLAP: 1.0000000000 11 --> 10 OVERLAP: 1.0000000000 10 --> 11 OVERLAP: 1.0000000000 13 --> 12 OVERLAP: 1.0000000000 12 --> 13 OVERLAP: 1.0000000000 17 --> 16 OVERLAP: 1.0000000000 16 --> 17 OVERLAP: 1.0000000000 20 --> 18 OVERLAP: 1.0000000000 18 --> 20 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 27 --> 24 OVERLAP: 1.0000000000 22 --> 27 OVERLAP: 1.0000000000 30 --> 29 OVERLAP: 1.0000000000 29 --> 30 OVERLAP: 1.0000000000 33 --> 31 OVERLAP: 1.0000000000 31 --> 32 OVERLAP: 1.0000000000 32 --> 33 OVERLAP: 1.0000000000 35 --> 34 OVERLAP: 1.0000000000 34 --> 35 OVERLAP: 1.0000000000 37 --> 36 OVERLAP: 1.0000000000 36 --> 37 OVERLAP: 1.0000000000 43 --> 42 OVERLAP: 1.0000000000 42 --> 43 OVERLAP: 1.0000000000 49 --> 48 OVERLAP: 1.0000000000 48 --> 49 OVERLAP: 1.0000000000 53 --> 52 OVERLAP: 1.0000000000 52 --> 53 OVERLAP: 1.0000000000 55 --> 54 OVERLAP: 1.0000000000 54 --> 55 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 60 --> 61 OVERLAP: 1.0000000000 73 --> 72 OVERLAP: 1.0000000000 74 --> 73 OVERLAP: 1.0000000000 72 --> 74 OVERLAP: 1.0000000000 SMOSEL: Reordered (electronic) vectors in fermion ircop 2 --------------------------------------------------------- 3 --> 2 OVERLAP: 1.0000000000 2 --> 3 OVERLAP: 1.0000000000 6 --> 5 OVERLAP: 1.0000000000 5 --> 6 OVERLAP: 1.0000000000 9 --> 8 OVERLAP: 1.0000000000 8 --> 9 OVERLAP: 1.0000000000 13 --> 11 OVERLAP: 1.0000000000 11 --> 12 OVERLAP: 1.0000000000 12 --> 13 OVERLAP: 1.0000000000 17 --> 14 OVERLAP: 1.0000000000 19 --> 15 OVERLAP: 1.0000000000 18 --> 17 OVERLAP: 1.0000000000 15 --> 18 OVERLAP: 1.0000000000 14 --> 19 OVERLAP: 1.0000000000 25 --> 21 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 28 --> 23 OVERLAP: 1.0000000000 27 --> 24 OVERLAP: 1.0000000000 26 --> 25 OVERLAP: 1.0000000000 32 --> 26 OVERLAP: 1.0000000000 31 --> 27 OVERLAP: 1.0000000000 29 --> 28 OVERLAP: 1.0000000000 30 --> 29 OVERLAP: 1.0000000000 23 --> 30 OVERLAP: 1.0000000000 21 --> 31 OVERLAP: 1.0000000000 22 --> 32 OVERLAP: 1.0000000000 35 --> 33 OVERLAP: 1.0000000000 33 --> 35 OVERLAP: 1.0000000000 39 --> 36 OVERLAP: 1.0000000000 36 --> 37 OVERLAP: 1.0000000000 37 --> 38 OVERLAP: 1.0000000000 38 --> 39 OVERLAP: 1.0000000000 42 --> 41 OVERLAP: 1.0000000000 41 --> 42 OVERLAP: 1.0000000000 45 --> 43 OVERLAP: 1.0000000000 43 --> 44 OVERLAP: 1.0000000000 44 --> 45 OVERLAP: 1.0000000000 49 --> 46 OVERLAP: 1.0000000000 46 --> 47 OVERLAP: 1.0000000000 47 --> 48 OVERLAP: 1.0000000000 48 --> 49 OVERLAP: 1.0000000000 55 --> 53 OVERLAP: 1.0000000000 53 --> 54 OVERLAP: 1.0000000000 54 --> 55 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 60 --> 62 OVERLAP: 1.0000000000 66 --> 64 OVERLAP: 1.0000000000 64 --> 66 OVERLAP: 1.0000000000 69 --> 68 OVERLAP: 1.0000000000 68 --> 69 OVERLAP: 1.0000000000 71 --> 70 OVERLAP: 1.0000000000 70 --> 71 OVERLAP: 1.0000000000 76 --> 74 OVERLAP: 1.0000000000 74 --> 75 OVERLAP: 1.0000000000 75 --> 76 OVERLAP: 1.0000000000 79 --> 78 OVERLAP: 1.0000000000 78 --> 79 OVERLAP: 1.0000000000 81 --> 80 OVERLAP: 1.0000000000 80 --> 81 OVERLAP: 1.0000000000 85 --> 84 OVERLAP: 1.0000000000 84 --> 85 OVERLAP: 1.0000000000 89 --> 88 OVERLAP: 1.0000000000 88 --> 89 OVERLAP: 1.0000000000 92 --> 90 OVERLAP: 1.0000000000 90 --> 92 OVERLAP: 1.0000000000 96 --> 93 OVERLAP: 1.0000000000 93 --> 94 OVERLAP: 1.0000000000 94 --> 95 OVERLAP: 1.0000000000 95 --> 96 OVERLAP: 1.0000000000 99 --> 98 OVERLAP: 1.0000000000 98 --> 99 OVERLAP: 1.0000000000 102 --> 101 OVERLAP: 1.0000000000 101 --> 102 OVERLAP: 1.0000000000 105 --> 104 OVERLAP: 1.0000000000 104 --> 105 OVERLAP: 1.0000000000 >>> Total wall time: 0.00000000s >>> Total CPU time :16.56848100s ########## END ITERATION NO. 20 ########## Thu Aug 21 17:30:19 2014 It. 20 -16149.95040342 7.28D-12 -3.30D-08 2.57D-09 DAMP 25% 16.56848100s LL Thu Aug 21 ########## START ITERATION NO. 21 ########## Thu Aug 21 17:30:21 2014 21 *** Differential density matrix. DCOVLP = 1.0000 21 *** Differential density matrix. DVOVLP( 1) = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 32.06% 63.33% 5.60% 14.28% 13.28399658s DIIS aborted because of the last two iterations the lowest energy has the largest gradient and DIIS minimizes gradient !!! SMOSEL: Reordered (electronic) vectors in fermion ircop 1 --------------------------------------------------------- 5 --> 4 OVERLAP: 1.0000000000 4 --> 5 OVERLAP: 1.0000000000 8 --> 7 OVERLAP: 1.0000000000 7 --> 8 OVERLAP: 1.0000000000 11 --> 10 OVERLAP: 1.0000000000 10 --> 11 OVERLAP: 1.0000000000 13 --> 12 OVERLAP: 1.0000000000 12 --> 13 OVERLAP: 1.0000000000 17 --> 16 OVERLAP: 1.0000000000 16 --> 17 OVERLAP: 1.0000000000 20 --> 18 OVERLAP: 1.0000000000 18 --> 19 OVERLAP: 1.0000000000 19 --> 20 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 27 --> 24 OVERLAP: 1.0000000000 22 --> 27 OVERLAP: 1.0000000000 30 --> 29 OVERLAP: 1.0000000000 29 --> 30 OVERLAP: 1.0000000000 33 --> 31 OVERLAP: 1.0000000000 31 --> 32 OVERLAP: 1.0000000000 32 --> 33 OVERLAP: 1.0000000000 35 --> 34 OVERLAP: 1.0000000000 34 --> 35 OVERLAP: 1.0000000000 38 --> 36 OVERLAP: 1.0000000000 36 --> 37 OVERLAP: 1.0000000000 37 --> 38 OVERLAP: 1.0000000000 43 --> 42 OVERLAP: 1.0000000000 42 --> 43 OVERLAP: 1.0000000000 49 --> 48 OVERLAP: 1.0000000000 48 --> 49 OVERLAP: 1.0000000000 55 --> 54 OVERLAP: 1.0000000000 54 --> 55 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 60 --> 61 OVERLAP: 1.0000000000 67 --> 66 OVERLAP: 1.0000000000 66 --> 67 OVERLAP: 1.0000000000 SMOSEL: Reordered (electronic) vectors in fermion ircop 2 --------------------------------------------------------- 6 --> 5 OVERLAP: 1.0000000000 5 --> 6 OVERLAP: 1.0000000000 9 --> 8 OVERLAP: 1.0000000000 8 --> 9 OVERLAP: 1.0000000000 12 --> 11 OVERLAP: 1.0000000000 11 --> 12 OVERLAP: 1.0000000000 17 --> 14 OVERLAP: 1.0000000000 19 --> 15 OVERLAP: 1.0000000000 18 --> 17 OVERLAP: 1.0000000000 14 --> 18 OVERLAP: 1.0000000000 15 --> 19 OVERLAP: 1.0000000000 25 --> 21 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 28 --> 23 OVERLAP: 1.0000000000 27 --> 24 OVERLAP: 1.0000000000 26 --> 25 OVERLAP: 1.0000000000 32 --> 26 OVERLAP: 1.0000000000 31 --> 27 OVERLAP: 1.0000000000 29 --> 28 OVERLAP: 1.0000000000 30 --> 29 OVERLAP: 1.0000000000 23 --> 30 OVERLAP: 1.0000000000 21 --> 31 OVERLAP: 1.0000000000 22 --> 32 OVERLAP: 1.0000000000 35 --> 33 OVERLAP: 1.0000000000 33 --> 35 OVERLAP: 1.0000000000 39 --> 36 OVERLAP: 1.0000000000 36 --> 37 OVERLAP: 1.0000000000 37 --> 38 OVERLAP: 1.0000000000 38 --> 39 OVERLAP: 1.0000000000 42 --> 41 OVERLAP: 1.0000000000 41 --> 42 OVERLAP: 1.0000000000 45 --> 43 OVERLAP: 1.0000000000 43 --> 44 OVERLAP: 1.0000000000 44 --> 45 OVERLAP: 1.0000000000 49 --> 46 OVERLAP: 1.0000000000 46 --> 47 OVERLAP: 1.0000000000 47 --> 48 OVERLAP: 1.0000000000 48 --> 49 OVERLAP: 1.0000000000 52 --> 51 OVERLAP: 1.0000000000 51 --> 52 OVERLAP: 1.0000000000 55 --> 53 OVERLAP: 1.0000000000 53 --> 54 OVERLAP: 1.0000000000 54 --> 55 OVERLAP: 1.0000000000 59 --> 58 OVERLAP: 1.0000000000 58 --> 59 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 60 --> 62 OVERLAP: 1.0000000000 66 --> 64 OVERLAP: 1.0000000000 64 --> 66 OVERLAP: 1.0000000000 69 --> 68 OVERLAP: 1.0000000000 68 --> 69 OVERLAP: 1.0000000000 71 --> 70 OVERLAP: 1.0000000000 70 --> 71 OVERLAP: 1.0000000000 76 --> 74 OVERLAP: 1.0000000000 74 --> 76 OVERLAP: 1.0000000000 79 --> 78 OVERLAP: 1.0000000000 78 --> 79 OVERLAP: 1.0000000000 81 --> 80 OVERLAP: 1.0000000000 80 --> 81 OVERLAP: 1.0000000000 86 --> 83 OVERLAP: 1.0000000000 83 --> 85 OVERLAP: 1.0000000000 85 --> 86 OVERLAP: 1.0000000000 89 --> 88 OVERLAP: 1.0000000000 88 --> 89 OVERLAP: 1.0000000000 92 --> 90 OVERLAP: 1.0000000000 90 --> 92 OVERLAP: 1.0000000000 96 --> 93 OVERLAP: 1.0000000000 93 --> 96 OVERLAP: 1.0000000000 102 --> 101 OVERLAP: 1.0000000000 101 --> 102 OVERLAP: 1.0000000000 105 --> 104 OVERLAP: 1.0000000000 104 --> 105 OVERLAP: 1.0000000000 >>> Total wall time: 0.00000000s >>> Total CPU time :15.41765700s ########## END ITERATION NO. 21 ########## Thu Aug 21 17:30:21 2014 It. 21 -16149.95040342 7.28D-12 1.50D-08 2.77D-09 DAMP 25% 15.41765700s LL Thu Aug 21 ########## START ITERATION NO. 22 ########## Thu Aug 21 17:30:22 2014 22 *** Differential density matrix. DCOVLP = 1.0000 22 *** Differential density matrix. DVOVLP( 1) = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 28.24% 65.64% 4.53% 13.06% 16.45251465s SMOSEL: Reordered (electronic) vectors in fermion ircop 1 --------------------------------------------------------- 7 --> 6 OVERLAP: 1.0000000000 6 --> 7 OVERLAP: 1.0000000000 11 --> 10 OVERLAP: 1.0000000000 10 --> 11 OVERLAP: 1.0000000000 19 --> 18 OVERLAP: 1.0000000000 18 --> 19 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 27 --> 24 OVERLAP: 1.0000000000 22 --> 27 OVERLAP: 1.0000000000 30 --> 29 OVERLAP: 1.0000000000 29 --> 30 OVERLAP: 1.0000000000 33 --> 31 OVERLAP: 1.0000000000 31 --> 32 OVERLAP: 1.0000000000 32 --> 33 OVERLAP: 1.0000000000 35 --> 34 OVERLAP: 1.0000000000 34 --> 35 OVERLAP: 1.0000000000 38 --> 36 OVERLAP: 1.0000000000 36 --> 37 OVERLAP: 1.0000000000 37 --> 38 OVERLAP: 1.0000000000 43 --> 42 OVERLAP: 1.0000000000 42 --> 43 OVERLAP: 1.0000000000 49 --> 48 OVERLAP: 1.0000000000 48 --> 49 OVERLAP: 1.0000000000 53 --> 52 OVERLAP: 1.0000000000 52 --> 53 OVERLAP: 1.0000000000 55 --> 54 OVERLAP: 1.0000000000 54 --> 55 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 60 --> 61 OVERLAP: 1.0000000000 67 --> 66 OVERLAP: 1.0000000000 66 --> 67 OVERLAP: 1.0000000000 SMOSEL: Reordered (electronic) vectors in fermion ircop 2 --------------------------------------------------------- 3 --> 2 OVERLAP: 1.0000000000 2 --> 3 OVERLAP: 1.0000000000 6 --> 5 OVERLAP: 1.0000000000 5 --> 6 OVERLAP: 1.0000000000 9 --> 8 OVERLAP: 1.0000000000 8 --> 9 OVERLAP: 1.0000000000 13 --> 11 OVERLAP: 1.0000000000 11 --> 12 OVERLAP: 1.0000000000 12 --> 13 OVERLAP: 1.0000000000 18 --> 14 OVERLAP: 1.0000000000 16 --> 15 OVERLAP: 1.0000000000 17 --> 16 OVERLAP: 1.0000000000 19 --> 17 OVERLAP: 1.0000000000 14 --> 18 OVERLAP: 1.0000000000 15 --> 19 OVERLAP: 1.0000000000 25 --> 21 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 28 --> 23 OVERLAP: 1.0000000000 27 --> 24 OVERLAP: 1.0000000000 26 --> 25 OVERLAP: 1.0000000000 32 --> 26 OVERLAP: 1.0000000000 31 --> 27 OVERLAP: 1.0000000000 30 --> 28 OVERLAP: 1.0000000000 23 --> 30 OVERLAP: 1.0000000000 21 --> 31 OVERLAP: 1.0000000000 22 --> 32 OVERLAP: 1.0000000000 35 --> 33 OVERLAP: 1.0000000000 33 --> 35 OVERLAP: 1.0000000000 39 --> 36 OVERLAP: 1.0000000000 36 --> 37 OVERLAP: 1.0000000000 37 --> 38 OVERLAP: 1.0000000000 38 --> 39 OVERLAP: 1.0000000000 42 --> 41 OVERLAP: 1.0000000000 41 --> 42 OVERLAP: 1.0000000000 45 --> 43 OVERLAP: 1.0000000000 43 --> 44 OVERLAP: 1.0000000000 44 --> 45 OVERLAP: 1.0000000000 48 --> 46 OVERLAP: 1.0000000000 46 --> 47 OVERLAP: 1.0000000000 47 --> 48 OVERLAP: 1.0000000000 52 --> 51 OVERLAP: 1.0000000000 51 --> 52 OVERLAP: 1.0000000000 55 --> 53 OVERLAP: 1.0000000000 53 --> 54 OVERLAP: 1.0000000000 54 --> 55 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 60 --> 62 OVERLAP: 1.0000000000 66 --> 64 OVERLAP: 1.0000000000 64 --> 65 OVERLAP: 1.0000000000 65 --> 66 OVERLAP: 1.0000000000 69 --> 68 OVERLAP: 1.0000000000 68 --> 69 OVERLAP: 1.0000000000 71 --> 70 OVERLAP: 1.0000000000 70 --> 71 OVERLAP: 1.0000000000 75 --> 74 OVERLAP: 1.0000000000 76 --> 75 OVERLAP: 1.0000000000 74 --> 76 OVERLAP: 1.0000000000 79 --> 78 OVERLAP: 1.0000000000 78 --> 79 OVERLAP: 1.0000000000 82 --> 80 OVERLAP: 1.0000000000 80 --> 81 OVERLAP: 1.0000000000 81 --> 82 OVERLAP: 1.0000000000 86 --> 83 OVERLAP: 1.0000000000 83 --> 85 OVERLAP: 1.0000000000 85 --> 86 OVERLAP: 1.0000000000 92 --> 90 OVERLAP: 1.0000000000 90 --> 92 OVERLAP: 1.0000000000 95 --> 93 OVERLAP: 1.0000000000 96 --> 95 OVERLAP: 1.0000000000 93 --> 96 OVERLAP: 1.0000000000 102 --> 101 OVERLAP: 1.0000000000 101 --> 102 OVERLAP: 1.0000000000 105 --> 104 OVERLAP: 1.0000000000 104 --> 105 OVERLAP: 1.0000000000 114 --> 113 OVERLAP: 1.0000000000 113 --> 114 OVERLAP: 1.0000000000 >>> Total wall time: 0.00000000s >>> Total CPU time :17.77129800s ########## END ITERATION NO. 22 ########## Thu Aug 21 17:30:22 2014 It. 22 -16149.95040342 -1.82D-12 3.15D-08 2.85D-09 DAMP 25% 17.77129800s LL Thu Aug 21 ########## START ITERATION NO. 23 ########## Thu Aug 21 17:30:24 2014 23 *** Differential density matrix. DCOVLP = 1.0000 23 *** Differential density matrix. DVOVLP( 1) = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 30.49% 63.74% 4.28% 12.95% 15.63262939s SMOSEL: Reordered (electronic) vectors in fermion ircop 1 --------------------------------------------------------- 7 --> 6 OVERLAP: 1.0000000000 6 --> 7 OVERLAP: 1.0000000000 17 --> 16 OVERLAP: 1.0000000000 16 --> 17 OVERLAP: 1.0000000000 20 --> 18 OVERLAP: 1.0000000000 18 --> 19 OVERLAP: 1.0000000000 19 --> 20 OVERLAP: 1.0000000000 23 --> 22 OVERLAP: 1.0000000000 24 --> 23 OVERLAP: 1.0000000000 27 --> 24 OVERLAP: 1.0000000000 26 --> 25 OVERLAP: 1.0000000000 25 --> 26 OVERLAP: 1.0000000000 22 --> 27 OVERLAP: 1.0000000000 30 --> 29 OVERLAP: 1.0000000000 29 --> 30 OVERLAP: 1.0000000000 32 --> 31 OVERLAP: 1.0000000000 31 --> 32 OVERLAP: 1.0000000000 35 --> 34 OVERLAP: 1.0000000000 34 --> 35 OVERLAP: 1.0000000000 37 --> 36 OVERLAP: 1.0000000000 36 --> 37 OVERLAP: 1.0000000000 43 --> 42 OVERLAP: 1.0000000000 42 --> 43 OVERLAP: 1.0000000000 49 --> 48 OVERLAP: 1.0000000000 48 --> 49 OVERLAP: 1.0000000000 53 --> 52 OVERLAP: 1.0000000000 52 --> 53 OVERLAP: 1.0000000000 55 --> 54 OVERLAP: 1.0000000000 54 --> 55 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 60 --> 61 OVERLAP: 1.0000000000 SMOSEL: Reordered (electronic) vectors in fermion ircop 2 --------------------------------------------------------- 3 --> 2 OVERLAP: 1.0000000000 2 --> 3 OVERLAP: 1.0000000000 6 --> 5 OVERLAP: 1.0000000000 5 --> 6 OVERLAP: 1.0000000000 9 --> 8 OVERLAP: 1.0000000000 8 --> 9 OVERLAP: 1.0000000000 12 --> 11 OVERLAP: 1.0000000000 13 --> 12 OVERLAP: 1.0000000000 11 --> 13 OVERLAP: 1.0000000000 17 --> 14 OVERLAP: 1.0000000000 16 --> 15 OVERLAP: 1.0000000000 18 --> 16 OVERLAP: 1.0000000000 19 --> 17 OVERLAP: 1.0000000000 15 --> 18 OVERLAP: 1.0000000000 14 --> 19 OVERLAP: 1.0000000000 25 --> 21 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 28 --> 23 OVERLAP: 1.0000000000 27 --> 24 OVERLAP: 1.0000000000 26 --> 25 OVERLAP: 1.0000000000 32 --> 26 OVERLAP: 1.0000000000 31 --> 27 OVERLAP: 1.0000000000 29 --> 28 OVERLAP: 1.0000000000 30 --> 29 OVERLAP: 1.0000000000 23 --> 30 OVERLAP: 1.0000000000 21 --> 31 OVERLAP: 1.0000000000 22 --> 32 OVERLAP: 1.0000000000 35 --> 33 OVERLAP: 1.0000000000 33 --> 35 OVERLAP: 1.0000000000 39 --> 36 OVERLAP: 1.0000000000 36 --> 37 OVERLAP: 1.0000000000 37 --> 39 OVERLAP: 1.0000000000 42 --> 41 OVERLAP: 1.0000000000 41 --> 42 OVERLAP: 1.0000000000 45 --> 43 OVERLAP: 1.0000000000 43 --> 44 OVERLAP: 1.0000000000 44 --> 45 OVERLAP: 1.0000000000 47 --> 46 OVERLAP: 1.0000000000 46 --> 47 OVERLAP: 1.0000000000 52 --> 51 OVERLAP: 1.0000000000 51 --> 52 OVERLAP: 1.0000000000 55 --> 53 OVERLAP: 1.0000000000 53 --> 54 OVERLAP: 1.0000000000 54 --> 55 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 60 --> 62 OVERLAP: 1.0000000000 66 --> 64 OVERLAP: 1.0000000000 64 --> 65 OVERLAP: 1.0000000000 65 --> 66 OVERLAP: 1.0000000000 69 --> 68 OVERLAP: 1.0000000000 68 --> 69 OVERLAP: 1.0000000000 71 --> 70 OVERLAP: 1.0000000000 70 --> 71 OVERLAP: 1.0000000000 76 --> 75 OVERLAP: 1.0000000000 75 --> 76 OVERLAP: 1.0000000000 79 --> 78 OVERLAP: 1.0000000000 78 --> 79 OVERLAP: 1.0000000000 82 --> 80 OVERLAP: 1.0000000000 80 --> 81 OVERLAP: 1.0000000000 81 --> 82 OVERLAP: 1.0000000000 86 --> 83 OVERLAP: 1.0000000000 83 --> 85 OVERLAP: 1.0000000000 85 --> 86 OVERLAP: 1.0000000000 92 --> 90 OVERLAP: 1.0000000000 90 --> 92 OVERLAP: 1.0000000000 95 --> 93 OVERLAP: 1.0000000000 96 --> 95 OVERLAP: 1.0000000000 93 --> 96 OVERLAP: 1.0000000000 102 --> 101 OVERLAP: 1.0000000000 101 --> 102 OVERLAP: 1.0000000000 105 --> 104 OVERLAP: 1.0000000000 104 --> 105 OVERLAP: 1.0000000000 >>> Total wall time: 0.00000000s >>> Total CPU time :17.68831100s ########## END ITERATION NO. 23 ########## Thu Aug 21 17:30:24 2014 It. 23 -16149.95040342 2.75D-10 -3.86D-08 2.85D-09 DAMP 25% 17.68831100s LL Thu Aug 21 ########## START ITERATION NO. 24 ########## Thu Aug 21 17:30:25 2014 24 *** Differential density matrix. DCOVLP = 1.0000 24 *** Differential density matrix. DVOVLP( 1) = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 29.39% 64.72% 5.01% 13.64% 13.59692383s SMOSEL: Reordered (electronic) vectors in fermion ircop 1 --------------------------------------------------------- 11 --> 10 OVERLAP: 1.0000000000 10 --> 11 OVERLAP: 1.0000000000 17 --> 16 OVERLAP: 1.0000000000 16 --> 17 OVERLAP: 1.0000000000 20 --> 18 OVERLAP: 1.0000000000 18 --> 20 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 27 --> 24 OVERLAP: 1.0000000000 22 --> 27 OVERLAP: 1.0000000000 30 --> 29 OVERLAP: 1.0000000000 29 --> 30 OVERLAP: 1.0000000000 33 --> 31 OVERLAP: 1.0000000000 31 --> 32 OVERLAP: 1.0000000000 32 --> 33 OVERLAP: 1.0000000000 35 --> 34 OVERLAP: 1.0000000000 34 --> 35 OVERLAP: 1.0000000000 37 --> 36 OVERLAP: 1.0000000000 38 --> 37 OVERLAP: 1.0000000000 36 --> 38 OVERLAP: 1.0000000000 43 --> 42 OVERLAP: 1.0000000000 42 --> 43 OVERLAP: 1.0000000000 49 --> 48 OVERLAP: 1.0000000000 48 --> 49 OVERLAP: 1.0000000000 55 --> 54 OVERLAP: 1.0000000000 54 --> 55 OVERLAP: 1.0000000000 SMOSEL: Reordered (electronic) vectors in fermion ircop 2 --------------------------------------------------------- 6 --> 5 OVERLAP: 1.0000000000 5 --> 6 OVERLAP: 1.0000000000 12 --> 11 OVERLAP: 1.0000000000 13 --> 12 OVERLAP: 1.0000000000 11 --> 13 OVERLAP: 1.0000000000 18 --> 14 OVERLAP: 1.0000000000 16 --> 15 OVERLAP: 1.0000000000 17 --> 16 OVERLAP: 1.0000000000 19 --> 17 OVERLAP: 1.0000000000 15 --> 18 OVERLAP: 1.0000000000 14 --> 19 OVERLAP: 1.0000000000 25 --> 21 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 28 --> 23 OVERLAP: 1.0000000000 26 --> 24 OVERLAP: 1.0000000000 27 --> 25 OVERLAP: 1.0000000000 32 --> 26 OVERLAP: 1.0000000000 29 --> 27 OVERLAP: 1.0000000000 31 --> 28 OVERLAP: 1.0000000000 30 --> 29 OVERLAP: 1.0000000000 23 --> 30 OVERLAP: 1.0000000000 21 --> 31 OVERLAP: 1.0000000000 22 --> 32 OVERLAP: 1.0000000000 35 --> 33 OVERLAP: 1.0000000000 33 --> 35 OVERLAP: 1.0000000000 39 --> 36 OVERLAP: 1.0000000000 36 --> 39 OVERLAP: 1.0000000000 42 --> 41 OVERLAP: 1.0000000000 41 --> 42 OVERLAP: 1.0000000000 44 --> 43 OVERLAP: 1.0000000000 43 --> 44 OVERLAP: 1.0000000000 47 --> 46 OVERLAP: 1.0000000000 46 --> 47 OVERLAP: 1.0000000000 49 --> 48 OVERLAP: 1.0000000000 48 --> 49 OVERLAP: 1.0000000000 52 --> 51 OVERLAP: 1.0000000000 51 --> 52 OVERLAP: 1.0000000000 55 --> 53 OVERLAP: 1.0000000000 53 --> 54 OVERLAP: 1.0000000000 54 --> 55 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 60 --> 62 OVERLAP: 1.0000000000 66 --> 64 OVERLAP: 1.0000000000 64 --> 65 OVERLAP: 1.0000000000 65 --> 66 OVERLAP: 1.0000000000 69 --> 68 OVERLAP: 1.0000000000 68 --> 69 OVERLAP: 1.0000000000 71 --> 70 OVERLAP: 1.0000000000 70 --> 71 OVERLAP: 1.0000000000 79 --> 78 OVERLAP: 1.0000000000 78 --> 79 OVERLAP: 1.0000000000 81 --> 80 OVERLAP: 1.0000000000 80 --> 81 OVERLAP: 1.0000000000 86 --> 83 OVERLAP: 1.0000000000 83 --> 85 OVERLAP: 1.0000000000 85 --> 86 OVERLAP: 1.0000000000 89 --> 88 OVERLAP: 1.0000000000 88 --> 89 OVERLAP: 1.0000000000 92 --> 90 OVERLAP: 1.0000000000 90 --> 92 OVERLAP: 1.0000000000 95 --> 93 OVERLAP: 1.0000000000 96 --> 95 OVERLAP: 1.0000000000 93 --> 96 OVERLAP: 1.0000000000 102 --> 101 OVERLAP: 1.0000000000 101 --> 102 OVERLAP: 1.0000000000 105 --> 104 OVERLAP: 1.0000000000 104 --> 105 OVERLAP: 1.0000000000 >>> Total wall time: 0.00000000s >>> Total CPU time :15.32367000s ########## END ITERATION NO. 24 ########## Thu Aug 21 17:30:25 2014 It. 24 -16149.95040342 5.64D-11 -1.41D-08 2.86D-09 DAMP 25% 15.32367000s LL Thu Aug 21 ########## START ITERATION NO. 25 ########## Thu Aug 21 17:30:27 2014 25 *** Differential density matrix. DCOVLP = 1.0000 25 *** Differential density matrix. DVOVLP( 1) = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 29.68% 64.48% 4.90% 13.60% 15.31768799s DIIS aborted because of the last two iterations the lowest energy has the largest gradient and DIIS minimizes gradient !!! SMOSEL: Reordered (electronic) vectors in fermion ircop 1 --------------------------------------------------------- 11 --> 10 OVERLAP: 1.0000000000 10 --> 11 OVERLAP: 1.0000000000 17 --> 16 OVERLAP: 1.0000000000 16 --> 17 OVERLAP: 1.0000000000 20 --> 18 OVERLAP: 1.0000000000 18 --> 19 OVERLAP: 1.0000000000 19 --> 20 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 27 --> 24 OVERLAP: 1.0000000000 22 --> 27 OVERLAP: 1.0000000000 30 --> 29 OVERLAP: 1.0000000000 29 --> 30 OVERLAP: 1.0000000000 33 --> 31 OVERLAP: 1.0000000000 31 --> 33 OVERLAP: 1.0000000000 35 --> 34 OVERLAP: 1.0000000000 34 --> 35 OVERLAP: 1.0000000000 37 --> 36 OVERLAP: 1.0000000000 38 --> 37 OVERLAP: 1.0000000000 36 --> 38 OVERLAP: 1.0000000000 43 --> 42 OVERLAP: 1.0000000000 42 --> 43 OVERLAP: 1.0000000000 49 --> 48 OVERLAP: 1.0000000000 48 --> 49 OVERLAP: 1.0000000000 55 --> 54 OVERLAP: 1.0000000000 54 --> 55 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 61 --> 62 OVERLAP: 1.0000000000 SMOSEL: Reordered (electronic) vectors in fermion ircop 2 --------------------------------------------------------- 3 --> 2 OVERLAP: 1.0000000000 2 --> 3 OVERLAP: 1.0000000000 6 --> 5 OVERLAP: 1.0000000000 5 --> 6 OVERLAP: 1.0000000000 13 --> 11 OVERLAP: 1.0000000000 11 --> 13 OVERLAP: 1.0000000000 17 --> 14 OVERLAP: 1.0000000000 16 --> 15 OVERLAP: 1.0000000000 18 --> 16 OVERLAP: 1.0000000000 19 --> 17 OVERLAP: 1.0000000000 14 --> 18 OVERLAP: 1.0000000000 15 --> 19 OVERLAP: 1.0000000000 25 --> 21 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 28 --> 23 OVERLAP: 1.0000000000 26 --> 24 OVERLAP: 1.0000000000 27 --> 25 OVERLAP: 1.0000000000 32 --> 26 OVERLAP: 1.0000000000 29 --> 27 OVERLAP: 1.0000000000 31 --> 28 OVERLAP: 1.0000000000 30 --> 29 OVERLAP: 1.0000000000 23 --> 30 OVERLAP: 1.0000000000 21 --> 31 OVERLAP: 1.0000000000 22 --> 32 OVERLAP: 1.0000000000 35 --> 33 OVERLAP: 1.0000000000 33 --> 35 OVERLAP: 1.0000000000 39 --> 36 OVERLAP: 1.0000000000 38 --> 37 OVERLAP: 1.0000000000 37 --> 38 OVERLAP: 1.0000000000 36 --> 39 OVERLAP: 1.0000000000 42 --> 41 OVERLAP: 1.0000000000 41 --> 42 OVERLAP: 1.0000000000 45 --> 43 OVERLAP: 1.0000000000 43 --> 44 OVERLAP: 1.0000000000 44 --> 45 OVERLAP: 1.0000000000 47 --> 46 OVERLAP: 1.0000000000 46 --> 47 OVERLAP: 1.0000000000 49 --> 48 OVERLAP: 1.0000000000 48 --> 49 OVERLAP: 1.0000000000 52 --> 51 OVERLAP: 1.0000000000 51 --> 52 OVERLAP: 1.0000000000 54 --> 53 OVERLAP: 1.0000000000 53 --> 54 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 60 --> 62 OVERLAP: 1.0000000000 66 --> 64 OVERLAP: 1.0000000000 64 --> 65 OVERLAP: 1.0000000000 65 --> 66 OVERLAP: 1.0000000000 69 --> 68 OVERLAP: 1.0000000000 68 --> 69 OVERLAP: 1.0000000000 71 --> 70 OVERLAP: 1.0000000000 70 --> 71 OVERLAP: 1.0000000000 79 --> 78 OVERLAP: 1.0000000000 78 --> 79 OVERLAP: 1.0000000000 82 --> 80 OVERLAP: 1.0000000000 80 --> 81 OVERLAP: 1.0000000000 81 --> 82 OVERLAP: 1.0000000000 86 --> 83 OVERLAP: 1.0000000000 83 --> 84 OVERLAP: 1.0000000000 84 --> 85 OVERLAP: 1.0000000000 85 --> 86 OVERLAP: 1.0000000000 92 --> 90 OVERLAP: 1.0000000000 90 --> 92 OVERLAP: 1.0000000000 94 --> 93 OVERLAP: 1.0000000000 95 --> 94 OVERLAP: 1.0000000000 96 --> 95 OVERLAP: 1.0000000000 93 --> 96 OVERLAP: 1.0000000000 102 --> 101 OVERLAP: 1.0000000000 101 --> 102 OVERLAP: 1.0000000000 105 --> 104 OVERLAP: 1.0000000000 104 --> 105 OVERLAP: 1.0000000000 >>> Total wall time: 0.00000000s >>> Total CPU time :17.04340900s ########## END ITERATION NO. 25 ########## Thu Aug 21 17:30:27 2014 It. 25 -16149.95040342 6.55D-11 1.60D-08 3.34D-09 DAMP 25% 17.04340900s LL Thu Aug 21 ########## START ITERATION NO. 26 ########## Thu Aug 21 17:30:28 2014 26 *** Differential density matrix. DCOVLP = 1.0000 26 *** Differential density matrix. DVOVLP( 1) = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 32.74% 62.72% 5.28% 13.72% 15.09271240s SMOSEL: Reordered (electronic) vectors in fermion ircop 1 --------------------------------------------------------- 14 --> 13 OVERLAP: 1.0000000000 13 --> 14 OVERLAP: 1.0000000000 17 --> 16 OVERLAP: 1.0000000000 16 --> 17 OVERLAP: 1.0000000000 20 --> 18 OVERLAP: 1.0000000000 18 --> 19 OVERLAP: 1.0000000000 19 --> 20 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 27 --> 24 OVERLAP: 1.0000000000 22 --> 27 OVERLAP: 1.0000000000 32 --> 31 OVERLAP: 1.0000000000 31 --> 32 OVERLAP: 1.0000000000 35 --> 34 OVERLAP: 1.0000000000 34 --> 35 OVERLAP: 1.0000000000 37 --> 36 OVERLAP: 1.0000000000 38 --> 37 OVERLAP: 1.0000000000 36 --> 38 OVERLAP: 1.0000000000 49 --> 48 OVERLAP: 1.0000000000 48 --> 49 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 61 --> 62 OVERLAP: 1.0000000000 68 --> 67 OVERLAP: 1.0000000000 67 --> 68 OVERLAP: 1.0000000000 SMOSEL: Reordered (electronic) vectors in fermion ircop 2 --------------------------------------------------------- 3 --> 2 OVERLAP: 1.0000000000 2 --> 3 OVERLAP: 1.0000000000 6 --> 5 OVERLAP: 1.0000000000 5 --> 6 OVERLAP: 1.0000000000 12 --> 11 OVERLAP: 1.0000000000 13 --> 12 OVERLAP: 1.0000000000 11 --> 13 OVERLAP: 1.0000000000 17 --> 14 OVERLAP: 1.0000000000 16 --> 15 OVERLAP: 1.0000000000 18 --> 16 OVERLAP: 1.0000000000 19 --> 17 OVERLAP: 1.0000000000 14 --> 18 OVERLAP: 1.0000000000 15 --> 19 OVERLAP: 1.0000000000 25 --> 21 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 28 --> 23 OVERLAP: 1.0000000000 26 --> 24 OVERLAP: 1.0000000000 27 --> 25 OVERLAP: 1.0000000000 32 --> 26 OVERLAP: 1.0000000000 29 --> 27 OVERLAP: 1.0000000000 31 --> 28 OVERLAP: 1.0000000000 30 --> 29 OVERLAP: 1.0000000000 23 --> 30 OVERLAP: 1.0000000000 21 --> 31 OVERLAP: 1.0000000000 22 --> 32 OVERLAP: 1.0000000000 35 --> 33 OVERLAP: 1.0000000000 33 --> 35 OVERLAP: 1.0000000000 39 --> 36 OVERLAP: 1.0000000000 38 --> 37 OVERLAP: 1.0000000000 37 --> 38 OVERLAP: 1.0000000000 36 --> 39 OVERLAP: 1.0000000000 45 --> 43 OVERLAP: 1.0000000000 43 --> 44 OVERLAP: 1.0000000000 44 --> 45 OVERLAP: 1.0000000000 47 --> 46 OVERLAP: 1.0000000000 46 --> 47 OVERLAP: 1.0000000000 49 --> 48 OVERLAP: 1.0000000000 48 --> 49 OVERLAP: 1.0000000000 52 --> 51 OVERLAP: 1.0000000000 51 --> 52 OVERLAP: 1.0000000000 54 --> 53 OVERLAP: 1.0000000000 53 --> 54 OVERLAP: 1.0000000000 59 --> 58 OVERLAP: 1.0000000000 58 --> 59 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 60 --> 62 OVERLAP: 1.0000000000 66 --> 64 OVERLAP: 1.0000000000 64 --> 65 OVERLAP: 1.0000000000 65 --> 66 OVERLAP: 1.0000000000 69 --> 68 OVERLAP: 1.0000000000 68 --> 69 OVERLAP: 1.0000000000 71 --> 70 OVERLAP: 1.0000000000 70 --> 71 OVERLAP: 1.0000000000 79 --> 78 OVERLAP: 1.0000000000 78 --> 79 OVERLAP: 1.0000000000 81 --> 80 OVERLAP: 1.0000000000 80 --> 81 OVERLAP: 1.0000000000 86 --> 83 OVERLAP: 1.0000000000 83 --> 84 OVERLAP: 1.0000000000 84 --> 85 OVERLAP: 1.0000000000 85 --> 86 OVERLAP: 1.0000000000 92 --> 90 OVERLAP: 1.0000000000 90 --> 92 OVERLAP: 1.0000000000 94 --> 93 OVERLAP: 1.0000000000 95 --> 94 OVERLAP: 1.0000000000 96 --> 95 OVERLAP: 1.0000000000 93 --> 96 OVERLAP: 1.0000000000 102 --> 101 OVERLAP: 1.0000000000 101 --> 102 OVERLAP: 1.0000000000 105 --> 104 OVERLAP: 1.0000000000 104 --> 105 OVERLAP: 1.0000000000 >>> Total wall time: 0.00000000s >>> Total CPU time :16.40350700s ########## END ITERATION NO. 26 ########## Thu Aug 21 17:30:28 2014 It. 26 -16149.95040342 -1.47D-10 1.93D-08 3.05D-09 DAMP 25% 16.40350700s LL Thu Aug 21 ########## START ITERATION NO. 27 ########## Thu Aug 21 17:30:30 2014 27 *** Differential density matrix. DCOVLP = 1.0000 27 *** Differential density matrix. DVOVLP( 1) = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 30.91% 63.87% 4.77% 13.38% 13.92285156s SMOSEL: Reordered (electronic) vectors in fermion ircop 1 --------------------------------------------------------- 8 --> 7 OVERLAP: 1.0000000000 7 --> 8 OVERLAP: 1.0000000000 11 --> 10 OVERLAP: 1.0000000000 10 --> 11 OVERLAP: 1.0000000000 17 --> 16 OVERLAP: 1.0000000000 16 --> 17 OVERLAP: 1.0000000000 20 --> 18 OVERLAP: 1.0000000000 18 --> 19 OVERLAP: 1.0000000000 19 --> 20 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 27 --> 24 OVERLAP: 1.0000000000 22 --> 27 OVERLAP: 1.0000000000 35 --> 34 OVERLAP: 1.0000000000 34 --> 35 OVERLAP: 1.0000000000 37 --> 36 OVERLAP: 1.0000000000 38 --> 37 OVERLAP: 1.0000000000 36 --> 38 OVERLAP: 1.0000000000 49 --> 48 OVERLAP: 1.0000000000 48 --> 49 OVERLAP: 1.0000000000 55 --> 54 OVERLAP: 1.0000000000 54 --> 55 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 61 --> 62 OVERLAP: 1.0000000000 68 --> 67 OVERLAP: 1.0000000000 67 --> 68 OVERLAP: 1.0000000000 74 --> 73 OVERLAP: 1.0000000000 73 --> 74 OVERLAP: 1.0000000000 SMOSEL: Reordered (electronic) vectors in fermion ircop 2 --------------------------------------------------------- 3 --> 2 OVERLAP: 1.0000000000 2 --> 3 OVERLAP: 1.0000000000 6 --> 5 OVERLAP: 1.0000000000 5 --> 6 OVERLAP: 1.0000000000 13 --> 11 OVERLAP: 1.0000000000 11 --> 13 OVERLAP: 1.0000000000 17 --> 14 OVERLAP: 1.0000000000 16 --> 15 OVERLAP: 1.0000000000 18 --> 16 OVERLAP: 1.0000000000 19 --> 17 OVERLAP: 1.0000000000 14 --> 18 OVERLAP: 1.0000000000 15 --> 19 OVERLAP: 1.0000000000 25 --> 21 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 28 --> 23 OVERLAP: 1.0000000000 26 --> 24 OVERLAP: 1.0000000000 27 --> 25 OVERLAP: 1.0000000000 32 --> 26 OVERLAP: 1.0000000000 30 --> 27 OVERLAP: 1.0000000000 31 --> 28 OVERLAP: 1.0000000000 23 --> 30 OVERLAP: 1.0000000000 21 --> 31 OVERLAP: 1.0000000000 22 --> 32 OVERLAP: 1.0000000000 35 --> 33 OVERLAP: 1.0000000000 33 --> 35 OVERLAP: 1.0000000000 39 --> 36 OVERLAP: 1.0000000000 38 --> 37 OVERLAP: 1.0000000000 37 --> 38 OVERLAP: 1.0000000000 36 --> 39 OVERLAP: 1.0000000000 42 --> 41 OVERLAP: 1.0000000000 41 --> 42 OVERLAP: 1.0000000000 44 --> 43 OVERLAP: 1.0000000000 43 --> 44 OVERLAP: 1.0000000000 47 --> 46 OVERLAP: 1.0000000000 46 --> 47 OVERLAP: 1.0000000000 49 --> 48 OVERLAP: 1.0000000000 48 --> 49 OVERLAP: 1.0000000000 52 --> 51 OVERLAP: 1.0000000000 51 --> 52 OVERLAP: 1.0000000000 55 --> 53 OVERLAP: 1.0000000000 53 --> 54 OVERLAP: 1.0000000000 54 --> 55 OVERLAP: 1.0000000000 59 --> 58 OVERLAP: 1.0000000000 58 --> 59 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 60 --> 62 OVERLAP: 1.0000000000 65 --> 64 OVERLAP: 1.0000000000 64 --> 65 OVERLAP: 1.0000000000 69 --> 68 OVERLAP: 1.0000000000 68 --> 69 OVERLAP: 1.0000000000 71 --> 70 OVERLAP: 1.0000000000 70 --> 71 OVERLAP: 1.0000000000 79 --> 78 OVERLAP: 1.0000000000 78 --> 79 OVERLAP: 1.0000000000 82 --> 80 OVERLAP: 1.0000000000 80 --> 81 OVERLAP: 1.0000000000 81 --> 82 OVERLAP: 1.0000000000 86 --> 83 OVERLAP: 1.0000000000 83 --> 84 OVERLAP: 1.0000000000 84 --> 85 OVERLAP: 1.0000000000 85 --> 86 OVERLAP: 1.0000000000 92 --> 90 OVERLAP: 1.0000000000 90 --> 92 OVERLAP: 1.0000000000 94 --> 93 OVERLAP: 1.0000000000 95 --> 94 OVERLAP: 1.0000000000 96 --> 95 OVERLAP: 1.0000000000 93 --> 96 OVERLAP: 1.0000000000 102 --> 101 OVERLAP: 1.0000000000 101 --> 102 OVERLAP: 1.0000000000 105 --> 104 OVERLAP: 1.0000000000 104 --> 105 OVERLAP: 1.0000000000 >>> Total wall time: 0.00000000s >>> Total CPU time :15.43565300s ########## END ITERATION NO. 27 ########## Thu Aug 21 17:30:30 2014 It. 27 -16149.95040342 -7.64D-11 1.34D-08 2.70D-09 DAMP 25% 15.43565300s LL Thu Aug 21 ########## START ITERATION NO. 28 ########## Thu Aug 21 17:30:31 2014 28 *** Differential density matrix. DCOVLP = 1.0000 28 *** Differential density matrix. DVOVLP( 1) = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 30.53% 63.83% 5.10% 13.87% 15.94555664s SMOSEL: Reordered (electronic) vectors in fermion ircop 1 --------------------------------------------------------- 11 --> 10 OVERLAP: 1.0000000000 10 --> 11 OVERLAP: 1.0000000000 17 --> 16 OVERLAP: 1.0000000000 16 --> 17 OVERLAP: 1.0000000000 20 --> 18 OVERLAP: 1.0000000000 18 --> 19 OVERLAP: 1.0000000000 19 --> 20 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 27 --> 24 OVERLAP: 1.0000000000 26 --> 25 OVERLAP: 1.0000000000 25 --> 26 OVERLAP: 1.0000000000 22 --> 27 OVERLAP: 1.0000000000 30 --> 29 OVERLAP: 1.0000000000 29 --> 30 OVERLAP: 1.0000000000 33 --> 32 OVERLAP: 1.0000000000 32 --> 33 OVERLAP: 1.0000000000 35 --> 34 OVERLAP: 1.0000000000 34 --> 35 OVERLAP: 1.0000000000 37 --> 36 OVERLAP: 1.0000000000 36 --> 37 OVERLAP: 1.0000000000 43 --> 42 OVERLAP: 1.0000000000 42 --> 43 OVERLAP: 1.0000000000 49 --> 48 OVERLAP: 1.0000000000 48 --> 49 OVERLAP: 1.0000000000 55 --> 54 OVERLAP: 1.0000000000 54 --> 55 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 60 --> 61 OVERLAP: 1.0000000000 74 --> 73 OVERLAP: 1.0000000000 73 --> 74 OVERLAP: 1.0000000000 SMOSEL: Reordered (electronic) vectors in fermion ircop 2 --------------------------------------------------------- 3 --> 2 OVERLAP: 1.0000000000 2 --> 3 OVERLAP: 1.0000000000 6 --> 5 OVERLAP: 1.0000000000 5 --> 6 OVERLAP: 1.0000000000 9 --> 8 OVERLAP: 1.0000000000 8 --> 9 OVERLAP: 1.0000000000 13 --> 11 OVERLAP: 1.0000000000 11 --> 13 OVERLAP: 1.0000000000 17 --> 14 OVERLAP: 1.0000000000 16 --> 15 OVERLAP: 1.0000000000 18 --> 16 OVERLAP: 1.0000000000 19 --> 17 OVERLAP: 1.0000000000 14 --> 18 OVERLAP: 1.0000000000 15 --> 19 OVERLAP: 1.0000000000 25 --> 21 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 28 --> 23 OVERLAP: 1.0000000000 26 --> 24 OVERLAP: 1.0000000000 27 --> 25 OVERLAP: 1.0000000000 32 --> 26 OVERLAP: 1.0000000000 30 --> 27 OVERLAP: 1.0000000000 31 --> 28 OVERLAP: 1.0000000000 23 --> 30 OVERLAP: 1.0000000000 21 --> 31 OVERLAP: 1.0000000000 22 --> 32 OVERLAP: 1.0000000000 35 --> 33 OVERLAP: 1.0000000000 33 --> 35 OVERLAP: 1.0000000000 39 --> 36 OVERLAP: 1.0000000000 38 --> 37 OVERLAP: 1.0000000000 37 --> 38 OVERLAP: 1.0000000000 36 --> 39 OVERLAP: 1.0000000000 42 --> 41 OVERLAP: 1.0000000000 41 --> 42 OVERLAP: 1.0000000000 44 --> 43 OVERLAP: 1.0000000000 43 --> 44 OVERLAP: 1.0000000000 47 --> 46 OVERLAP: 1.0000000000 46 --> 47 OVERLAP: 1.0000000000 52 --> 51 OVERLAP: 1.0000000000 51 --> 52 OVERLAP: 1.0000000000 54 --> 53 OVERLAP: 1.0000000000 53 --> 54 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 60 --> 62 OVERLAP: 1.0000000000 66 --> 64 OVERLAP: 1.0000000000 64 --> 65 OVERLAP: 1.0000000000 65 --> 66 OVERLAP: 1.0000000000 69 --> 68 OVERLAP: 1.0000000000 68 --> 69 OVERLAP: 1.0000000000 71 --> 70 OVERLAP: 1.0000000000 70 --> 71 OVERLAP: 1.0000000000 79 --> 78 OVERLAP: 1.0000000000 78 --> 79 OVERLAP: 1.0000000000 82 --> 81 OVERLAP: 1.0000000000 81 --> 82 OVERLAP: 1.0000000000 86 --> 83 OVERLAP: 1.0000000000 83 --> 84 OVERLAP: 1.0000000000 84 --> 85 OVERLAP: 1.0000000000 85 --> 86 OVERLAP: 1.0000000000 92 --> 90 OVERLAP: 1.0000000000 90 --> 92 OVERLAP: 1.0000000000 94 --> 93 OVERLAP: 1.0000000000 95 --> 94 OVERLAP: 1.0000000000 96 --> 95 OVERLAP: 1.0000000000 93 --> 96 OVERLAP: 1.0000000000 102 --> 101 OVERLAP: 1.0000000000 101 --> 102 OVERLAP: 1.0000000000 105 --> 104 OVERLAP: 1.0000000000 104 --> 105 OVERLAP: 1.0000000000 >>> Total wall time: 0.00000000s >>> Total CPU time :17.35136200s ########## END ITERATION NO. 28 ########## Thu Aug 21 17:30:31 2014 It. 28 -16149.95040342 -6.55D-11 3.03D-08 2.88D-09 DAMP 25% 17.35136200s LL Thu Aug 21 ########## START ITERATION NO. 29 ########## Thu Aug 21 17:30:33 2014 29 *** Differential density matrix. DCOVLP = 1.0000 29 *** Differential density matrix. DVOVLP( 1) = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 30.52% 64.25% 4.73% 13.11% 15.34466553s DIIS aborted because of the last two iterations the lowest energy has the largest gradient and DIIS minimizes gradient !!! SMOSEL: Reordered (electronic) vectors in fermion ircop 1 --------------------------------------------------------- 11 --> 10 OVERLAP: 1.0000000000 10 --> 11 OVERLAP: 1.0000000000 17 --> 16 OVERLAP: 1.0000000000 16 --> 17 OVERLAP: 1.0000000000 20 --> 18 OVERLAP: 1.0000000000 18 --> 19 OVERLAP: 1.0000000000 19 --> 20 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 27 --> 24 OVERLAP: 1.0000000000 22 --> 27 OVERLAP: 1.0000000000 30 --> 29 OVERLAP: 1.0000000000 29 --> 30 OVERLAP: 1.0000000000 32 --> 31 OVERLAP: 1.0000000000 33 --> 32 OVERLAP: 1.0000000000 31 --> 33 OVERLAP: 1.0000000000 35 --> 34 OVERLAP: 1.0000000000 34 --> 35 OVERLAP: 1.0000000000 38 --> 36 OVERLAP: 1.0000000000 36 --> 37 OVERLAP: 1.0000000000 37 --> 38 OVERLAP: 1.0000000000 43 --> 42 OVERLAP: 1.0000000000 42 --> 43 OVERLAP: 1.0000000000 49 --> 48 OVERLAP: 1.0000000000 48 --> 49 OVERLAP: 1.0000000000 55 --> 54 OVERLAP: 1.0000000000 54 --> 55 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 61 --> 62 OVERLAP: 1.0000000000 SMOSEL: Reordered (electronic) vectors in fermion ircop 2 --------------------------------------------------------- 3 --> 2 OVERLAP: 1.0000000000 2 --> 3 OVERLAP: 1.0000000000 6 --> 5 OVERLAP: 1.0000000000 5 --> 6 OVERLAP: 1.0000000000 9 --> 8 OVERLAP: 1.0000000000 8 --> 9 OVERLAP: 1.0000000000 12 --> 11 OVERLAP: 1.0000000000 13 --> 12 OVERLAP: 1.0000000000 11 --> 13 OVERLAP: 1.0000000000 18 --> 14 OVERLAP: 1.0000000000 16 --> 15 OVERLAP: 1.0000000000 17 --> 16 OVERLAP: 1.0000000000 19 --> 17 OVERLAP: 1.0000000000 14 --> 18 OVERLAP: 1.0000000000 15 --> 19 OVERLAP: 1.0000000000 25 --> 21 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 28 --> 23 OVERLAP: 1.0000000000 26 --> 24 OVERLAP: 1.0000000000 27 --> 25 OVERLAP: 1.0000000000 32 --> 26 OVERLAP: 1.0000000000 30 --> 27 OVERLAP: 1.0000000000 31 --> 28 OVERLAP: 1.0000000000 23 --> 30 OVERLAP: 1.0000000000 21 --> 31 OVERLAP: 1.0000000000 22 --> 32 OVERLAP: 1.0000000000 35 --> 33 OVERLAP: 1.0000000000 33 --> 34 OVERLAP: 1.0000000000 34 --> 35 OVERLAP: 1.0000000000 39 --> 36 OVERLAP: 1.0000000000 38 --> 37 OVERLAP: 1.0000000000 37 --> 38 OVERLAP: 1.0000000000 36 --> 39 OVERLAP: 1.0000000000 45 --> 43 OVERLAP: 1.0000000000 43 --> 44 OVERLAP: 1.0000000000 44 --> 45 OVERLAP: 1.0000000000 47 --> 46 OVERLAP: 1.0000000000 46 --> 47 OVERLAP: 1.0000000000 52 --> 51 OVERLAP: 1.0000000000 51 --> 52 OVERLAP: 1.0000000000 54 --> 53 OVERLAP: 1.0000000000 53 --> 54 OVERLAP: 1.0000000000 59 --> 58 OVERLAP: 1.0000000000 58 --> 59 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 60 --> 62 OVERLAP: 1.0000000000 65 --> 64 OVERLAP: 1.0000000000 64 --> 65 OVERLAP: 1.0000000000 69 --> 68 OVERLAP: 1.0000000000 68 --> 69 OVERLAP: 1.0000000000 71 --> 70 OVERLAP: 1.0000000000 70 --> 71 OVERLAP: 1.0000000000 74 --> 73 OVERLAP: 1.0000000000 75 --> 74 OVERLAP: 1.0000000000 73 --> 75 OVERLAP: 1.0000000000 79 --> 78 OVERLAP: 1.0000000000 78 --> 79 OVERLAP: 1.0000000000 81 --> 80 OVERLAP: 1.0000000000 82 --> 81 OVERLAP: 1.0000000000 80 --> 82 OVERLAP: 1.0000000000 86 --> 83 OVERLAP: 1.0000000000 83 --> 84 OVERLAP: 1.0000000000 84 --> 85 OVERLAP: 1.0000000000 85 --> 86 OVERLAP: 1.0000000000 89 --> 88 OVERLAP: 1.0000000000 88 --> 89 OVERLAP: 1.0000000000 92 --> 90 OVERLAP: 1.0000000000 90 --> 92 OVERLAP: 1.0000000000 94 --> 93 OVERLAP: 1.0000000000 95 --> 94 OVERLAP: 1.0000000000 96 --> 95 OVERLAP: 1.0000000000 93 --> 96 OVERLAP: 1.0000000000 99 --> 98 OVERLAP: 1.0000000000 98 --> 99 OVERLAP: 1.0000000000 102 --> 101 OVERLAP: 1.0000000000 101 --> 102 OVERLAP: 1.0000000000 105 --> 104 OVERLAP: 1.0000000000 104 --> 105 OVERLAP: 1.0000000000 >>> Total wall time: 0.00000000s >>> Total CPU time :16.75545300s ########## END ITERATION NO. 29 ########## Thu Aug 21 17:30:33 2014 It. 29 -16149.95040342 -7.28D-11 2.50D-08 2.76D-09 DAMP 25% 16.75545300s LL Thu Aug 21 ########## START ITERATION NO. 30 ########## Thu Aug 21 17:30:34 2014 30 *** Differential density matrix. DCOVLP = 1.0000 30 *** Differential density matrix. DVOVLP( 1) = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 32.08% 62.74% 5.06% 13.57% 12.94299316s SMOSEL: Reordered (electronic) vectors in fermion ircop 1 --------------------------------------------------------- 5 --> 4 OVERLAP: 1.0000000000 4 --> 5 OVERLAP: 1.0000000000 8 --> 7 OVERLAP: 1.0000000000 7 --> 8 OVERLAP: 1.0000000000 11 --> 10 OVERLAP: 1.0000000000 10 --> 11 OVERLAP: 1.0000000000 17 --> 16 OVERLAP: 1.0000000000 16 --> 17 OVERLAP: 1.0000000000 20 --> 18 OVERLAP: 1.0000000000 18 --> 19 OVERLAP: 1.0000000000 19 --> 20 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 27 --> 24 OVERLAP: 1.0000000000 22 --> 27 OVERLAP: 1.0000000000 30 --> 29 OVERLAP: 1.0000000000 29 --> 30 OVERLAP: 1.0000000000 32 --> 31 OVERLAP: 1.0000000000 33 --> 32 OVERLAP: 1.0000000000 31 --> 33 OVERLAP: 1.0000000000 35 --> 34 OVERLAP: 1.0000000000 34 --> 35 OVERLAP: 1.0000000000 38 --> 36 OVERLAP: 1.0000000000 36 --> 37 OVERLAP: 1.0000000000 37 --> 38 OVERLAP: 1.0000000000 49 --> 48 OVERLAP: 1.0000000000 48 --> 49 OVERLAP: 1.0000000000 55 --> 54 OVERLAP: 1.0000000000 54 --> 55 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 60 --> 61 OVERLAP: 1.0000000000 67 --> 66 OVERLAP: 1.0000000000 66 --> 67 OVERLAP: 1.0000000000 SMOSEL: Reordered (electronic) vectors in fermion ircop 2 --------------------------------------------------------- 3 --> 2 OVERLAP: 1.0000000000 2 --> 3 OVERLAP: 1.0000000000 9 --> 8 OVERLAP: 1.0000000000 8 --> 9 OVERLAP: 1.0000000000 12 --> 11 OVERLAP: 1.0000000000 13 --> 12 OVERLAP: 1.0000000000 11 --> 13 OVERLAP: 1.0000000000 18 --> 14 OVERLAP: 1.0000000000 16 --> 15 OVERLAP: 1.0000000000 17 --> 16 OVERLAP: 1.0000000000 19 --> 17 OVERLAP: 1.0000000000 14 --> 18 OVERLAP: 1.0000000000 15 --> 19 OVERLAP: 1.0000000000 25 --> 21 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 28 --> 23 OVERLAP: 1.0000000000 26 --> 24 OVERLAP: 1.0000000000 27 --> 25 OVERLAP: 1.0000000000 32 --> 26 OVERLAP: 1.0000000000 29 --> 27 OVERLAP: 1.0000000000 31 --> 28 OVERLAP: 1.0000000000 30 --> 29 OVERLAP: 1.0000000000 23 --> 30 OVERLAP: 1.0000000000 21 --> 31 OVERLAP: 1.0000000000 22 --> 32 OVERLAP: 1.0000000000 35 --> 33 OVERLAP: 1.0000000000 33 --> 34 OVERLAP: 1.0000000000 34 --> 35 OVERLAP: 1.0000000000 39 --> 36 OVERLAP: 1.0000000000 38 --> 37 OVERLAP: 1.0000000000 37 --> 38 OVERLAP: 1.0000000000 36 --> 39 OVERLAP: 1.0000000000 42 --> 41 OVERLAP: 1.0000000000 41 --> 42 OVERLAP: 1.0000000000 44 --> 43 OVERLAP: 1.0000000000 43 --> 44 OVERLAP: 1.0000000000 47 --> 46 OVERLAP: 1.0000000000 46 --> 47 OVERLAP: 1.0000000000 49 --> 48 OVERLAP: 1.0000000000 48 --> 49 OVERLAP: 1.0000000000 52 --> 51 OVERLAP: 1.0000000000 51 --> 52 OVERLAP: 1.0000000000 54 --> 53 OVERLAP: 1.0000000000 53 --> 54 OVERLAP: 1.0000000000 59 --> 58 OVERLAP: 1.0000000000 58 --> 59 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 60 --> 62 OVERLAP: 1.0000000000 69 --> 68 OVERLAP: 1.0000000000 68 --> 69 OVERLAP: 1.0000000000 71 --> 70 OVERLAP: 1.0000000000 70 --> 71 OVERLAP: 1.0000000000 75 --> 73 OVERLAP: 1.0000000000 73 --> 75 OVERLAP: 1.0000000000 79 --> 78 OVERLAP: 1.0000000000 78 --> 79 OVERLAP: 1.0000000000 81 --> 80 OVERLAP: 1.0000000000 82 --> 81 OVERLAP: 1.0000000000 80 --> 82 OVERLAP: 1.0000000000 86 --> 83 OVERLAP: 1.0000000000 83 --> 84 OVERLAP: 1.0000000000 84 --> 85 OVERLAP: 1.0000000000 85 --> 86 OVERLAP: 1.0000000000 89 --> 88 OVERLAP: 1.0000000000 88 --> 89 OVERLAP: 1.0000000000 91 --> 90 OVERLAP: 1.0000000000 92 --> 91 OVERLAP: 1.0000000000 90 --> 92 OVERLAP: 1.0000000000 95 --> 94 OVERLAP: 1.0000000000 96 --> 95 OVERLAP: 1.0000000000 94 --> 96 OVERLAP: 1.0000000000 99 --> 98 OVERLAP: 1.0000000000 98 --> 99 OVERLAP: 1.0000000000 102 --> 101 OVERLAP: 1.0000000000 101 --> 102 OVERLAP: 1.0000000000 105 --> 104 OVERLAP: 1.0000000000 104 --> 105 OVERLAP: 1.0000000000 114 --> 113 OVERLAP: 1.0000000000 113 --> 114 OVERLAP: 1.0000000000 >>> Total wall time: 0.00000000s >>> Total CPU time :14.34581900s ########## END ITERATION NO. 30 ########## Thu Aug 21 17:30:34 2014 It. 30 -16149.95040342 2.84D-10 1.92D-08 3.12D-09 DAMP 25% 14.34581900s LL Thu Aug 21 ########## START ITERATION NO. 31 ########## Thu Aug 21 17:30:36 2014 31 *** Differential density matrix. DCOVLP = 1.0000 31 *** Differential density matrix. DVOVLP( 1) = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 29.58% 64.51% 4.40% 13.50% 15.32165527s SMOSEL: Reordered (electronic) vectors in fermion ircop 1 --------------------------------------------------------- 5 --> 4 OVERLAP: 1.0000000000 4 --> 5 OVERLAP: 1.0000000000 8 --> 7 OVERLAP: 1.0000000000 7 --> 8 OVERLAP: 1.0000000000 11 --> 10 OVERLAP: 1.0000000000 10 --> 11 OVERLAP: 1.0000000000 14 --> 13 OVERLAP: 1.0000000000 13 --> 14 OVERLAP: 1.0000000000 17 --> 16 OVERLAP: 1.0000000000 16 --> 17 OVERLAP: 1.0000000000 20 --> 18 OVERLAP: 1.0000000000 18 --> 19 OVERLAP: 1.0000000000 19 --> 20 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 27 --> 24 OVERLAP: 1.0000000000 22 --> 27 OVERLAP: 1.0000000000 30 --> 29 OVERLAP: 1.0000000000 29 --> 30 OVERLAP: 1.0000000000 35 --> 34 OVERLAP: 1.0000000000 34 --> 35 OVERLAP: 1.0000000000 37 --> 36 OVERLAP: 1.0000000000 36 --> 37 OVERLAP: 1.0000000000 43 --> 42 OVERLAP: 1.0000000000 42 --> 43 OVERLAP: 1.0000000000 49 --> 48 OVERLAP: 1.0000000000 48 --> 49 OVERLAP: 1.0000000000 55 --> 54 OVERLAP: 1.0000000000 54 --> 55 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 60 --> 61 OVERLAP: 1.0000000000 67 --> 66 OVERLAP: 1.0000000000 66 --> 67 OVERLAP: 1.0000000000 71 --> 70 OVERLAP: 1.0000000000 70 --> 71 OVERLAP: 1.0000000000 74 --> 72 OVERLAP: 1.0000000000 72 --> 73 OVERLAP: 1.0000000000 73 --> 74 OVERLAP: 1.0000000000 SMOSEL: Reordered (electronic) vectors in fermion ircop 2 --------------------------------------------------------- 3 --> 2 OVERLAP: 1.0000000000 2 --> 3 OVERLAP: 1.0000000000 6 --> 5 OVERLAP: 1.0000000000 5 --> 6 OVERLAP: 1.0000000000 9 --> 8 OVERLAP: 1.0000000000 8 --> 9 OVERLAP: 1.0000000000 12 --> 11 OVERLAP: 1.0000000000 13 --> 12 OVERLAP: 1.0000000000 11 --> 13 OVERLAP: 1.0000000000 17 --> 14 OVERLAP: 1.0000000000 16 --> 15 OVERLAP: 1.0000000000 19 --> 16 OVERLAP: 1.0000000000 18 --> 17 OVERLAP: 1.0000000000 14 --> 18 OVERLAP: 1.0000000000 15 --> 19 OVERLAP: 1.0000000000 25 --> 21 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 28 --> 23 OVERLAP: 1.0000000000 26 --> 24 OVERLAP: 1.0000000000 27 --> 25 OVERLAP: 1.0000000000 32 --> 26 OVERLAP: 1.0000000000 29 --> 27 OVERLAP: 1.0000000000 31 --> 28 OVERLAP: 1.0000000000 30 --> 29 OVERLAP: 1.0000000000 23 --> 30 OVERLAP: 1.0000000000 21 --> 31 OVERLAP: 1.0000000000 22 --> 32 OVERLAP: 1.0000000000 35 --> 33 OVERLAP: 1.0000000000 33 --> 34 OVERLAP: 1.0000000000 34 --> 35 OVERLAP: 1.0000000000 39 --> 36 OVERLAP: 1.0000000000 38 --> 37 OVERLAP: 1.0000000000 37 --> 38 OVERLAP: 1.0000000000 36 --> 39 OVERLAP: 1.0000000000 42 --> 41 OVERLAP: 1.0000000000 41 --> 42 OVERLAP: 1.0000000000 45 --> 43 OVERLAP: 1.0000000000 43 --> 44 OVERLAP: 1.0000000000 44 --> 45 OVERLAP: 1.0000000000 47 --> 46 OVERLAP: 1.0000000000 46 --> 47 OVERLAP: 1.0000000000 52 --> 51 OVERLAP: 1.0000000000 51 --> 52 OVERLAP: 1.0000000000 54 --> 53 OVERLAP: 1.0000000000 53 --> 54 OVERLAP: 1.0000000000 59 --> 58 OVERLAP: 1.0000000000 58 --> 59 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 60 --> 62 OVERLAP: 1.0000000000 65 --> 64 OVERLAP: 1.0000000000 64 --> 65 OVERLAP: 1.0000000000 69 --> 68 OVERLAP: 1.0000000000 68 --> 69 OVERLAP: 1.0000000000 71 --> 70 OVERLAP: 1.0000000000 70 --> 71 OVERLAP: 1.0000000000 75 --> 73 OVERLAP: 1.0000000000 73 --> 75 OVERLAP: 1.0000000000 79 --> 78 OVERLAP: 1.0000000000 78 --> 79 OVERLAP: 1.0000000000 81 --> 80 OVERLAP: 1.0000000000 82 --> 81 OVERLAP: 1.0000000000 80 --> 82 OVERLAP: 1.0000000000 86 --> 83 OVERLAP: 1.0000000000 83 --> 84 OVERLAP: 1.0000000000 84 --> 85 OVERLAP: 1.0000000000 85 --> 86 OVERLAP: 1.0000000000 89 --> 88 OVERLAP: 1.0000000000 88 --> 89 OVERLAP: 1.0000000000 91 --> 90 OVERLAP: 1.0000000000 92 --> 91 OVERLAP: 1.0000000000 90 --> 92 OVERLAP: 1.0000000000 94 --> 93 OVERLAP: 1.0000000000 93 --> 94 OVERLAP: 1.0000000000 99 --> 98 OVERLAP: 1.0000000000 98 --> 99 OVERLAP: 1.0000000000 102 --> 101 OVERLAP: 1.0000000000 101 --> 102 OVERLAP: 1.0000000000 105 --> 104 OVERLAP: 1.0000000000 104 --> 105 OVERLAP: 1.0000000000 >>> Total wall time: 0.00000000s >>> Total CPU time :16.84144000s ########## END ITERATION NO. 31 ########## Thu Aug 21 17:30:36 2014 It. 31 -16149.95040342 2.18D-11 2.15D-08 2.53D-09 DAMP 25% 16.84144000s LL Thu Aug 21 ########## START ITERATION NO. 32 ########## Thu Aug 21 17:30:37 2014 32 *** Differential density matrix. DCOVLP = 1.0000 32 *** Differential density matrix. DVOVLP( 1) = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 31.84% 62.97% 4.66% 13.49% 15.01770020s SMOSEL: Reordered (electronic) vectors in fermion ircop 1 --------------------------------------------------------- 8 --> 7 OVERLAP: 1.0000000000 7 --> 8 OVERLAP: 1.0000000000 11 --> 10 OVERLAP: 1.0000000000 10 --> 11 OVERLAP: 1.0000000000 17 --> 16 OVERLAP: 1.0000000000 16 --> 17 OVERLAP: 1.0000000000 20 --> 18 OVERLAP: 1.0000000000 18 --> 19 OVERLAP: 1.0000000000 19 --> 20 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 27 --> 24 OVERLAP: 1.0000000000 22 --> 27 OVERLAP: 1.0000000000 30 --> 29 OVERLAP: 1.0000000000 29 --> 30 OVERLAP: 1.0000000000 33 --> 31 OVERLAP: 1.0000000000 31 --> 33 OVERLAP: 1.0000000000 35 --> 34 OVERLAP: 1.0000000000 34 --> 35 OVERLAP: 1.0000000000 37 --> 36 OVERLAP: 1.0000000000 36 --> 37 OVERLAP: 1.0000000000 44 --> 43 OVERLAP: 1.0000000000 43 --> 44 OVERLAP: 1.0000000000 55 --> 54 OVERLAP: 1.0000000000 54 --> 55 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 60 --> 61 OVERLAP: 1.0000000000 71 --> 70 OVERLAP: 1.0000000000 70 --> 71 OVERLAP: 1.0000000000 74 --> 72 OVERLAP: 1.0000000000 72 --> 74 OVERLAP: 1.0000000000 SMOSEL: Reordered (electronic) vectors in fermion ircop 2 --------------------------------------------------------- 3 --> 2 OVERLAP: 1.0000000000 2 --> 3 OVERLAP: 1.0000000000 6 --> 5 OVERLAP: 1.0000000000 5 --> 6 OVERLAP: 1.0000000000 12 --> 11 OVERLAP: 1.0000000000 13 --> 12 OVERLAP: 1.0000000000 11 --> 13 OVERLAP: 1.0000000000 17 --> 14 OVERLAP: 1.0000000000 16 --> 15 OVERLAP: 1.0000000000 18 --> 16 OVERLAP: 1.0000000000 19 --> 17 OVERLAP: 1.0000000000 14 --> 18 OVERLAP: 1.0000000000 15 --> 19 OVERLAP: 1.0000000000 25 --> 21 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 28 --> 23 OVERLAP: 1.0000000000 26 --> 24 OVERLAP: 1.0000000000 27 --> 25 OVERLAP: 1.0000000000 32 --> 26 OVERLAP: 1.0000000000 30 --> 27 OVERLAP: 1.0000000000 31 --> 28 OVERLAP: 1.0000000000 23 --> 30 OVERLAP: 1.0000000000 21 --> 31 OVERLAP: 1.0000000000 22 --> 32 OVERLAP: 1.0000000000 35 --> 33 OVERLAP: 1.0000000000 33 --> 34 OVERLAP: 1.0000000000 34 --> 35 OVERLAP: 1.0000000000 39 --> 36 OVERLAP: 1.0000000000 36 --> 39 OVERLAP: 1.0000000000 42 --> 41 OVERLAP: 1.0000000000 41 --> 42 OVERLAP: 1.0000000000 45 --> 43 OVERLAP: 1.0000000000 43 --> 44 OVERLAP: 1.0000000000 44 --> 45 OVERLAP: 1.0000000000 47 --> 46 OVERLAP: 1.0000000000 46 --> 47 OVERLAP: 1.0000000000 49 --> 48 OVERLAP: 1.0000000000 48 --> 49 OVERLAP: 1.0000000000 52 --> 51 OVERLAP: 1.0000000000 51 --> 52 OVERLAP: 1.0000000000 54 --> 53 OVERLAP: 1.0000000000 53 --> 54 OVERLAP: 1.0000000000 59 --> 58 OVERLAP: 1.0000000000 58 --> 59 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 60 --> 62 OVERLAP: 1.0000000000 65 --> 64 OVERLAP: 1.0000000000 64 --> 65 OVERLAP: 1.0000000000 69 --> 68 OVERLAP: 1.0000000000 68 --> 69 OVERLAP: 1.0000000000 71 --> 70 OVERLAP: 1.0000000000 70 --> 71 OVERLAP: 1.0000000000 75 --> 73 OVERLAP: 1.0000000000 73 --> 75 OVERLAP: 1.0000000000 79 --> 78 OVERLAP: 1.0000000000 78 --> 79 OVERLAP: 1.0000000000 81 --> 80 OVERLAP: 1.0000000000 82 --> 81 OVERLAP: 1.0000000000 80 --> 82 OVERLAP: 1.0000000000 85 --> 83 OVERLAP: 1.0000000000 83 --> 85 OVERLAP: 1.0000000000 89 --> 88 OVERLAP: 1.0000000000 88 --> 89 OVERLAP: 1.0000000000 92 --> 90 OVERLAP: 1.0000000000 90 --> 92 OVERLAP: 1.0000000000 96 --> 93 OVERLAP: 1.0000000000 93 --> 94 OVERLAP: 1.0000000000 94 --> 95 OVERLAP: 1.0000000000 95 --> 96 OVERLAP: 1.0000000000 99 --> 98 OVERLAP: 1.0000000000 98 --> 99 OVERLAP: 1.0000000000 102 --> 101 OVERLAP: 1.0000000000 101 --> 102 OVERLAP: 1.0000000000 105 --> 104 OVERLAP: 1.0000000000 104 --> 105 OVERLAP: 1.0000000000 >>> Total wall time: 0.00000000s >>> Total CPU time :16.44650000s ########## END ITERATION NO. 32 ########## Thu Aug 21 17:30:37 2014 It. 32 -16149.95040342 4.37D-11 -2.69D-08 2.29D-09 DAMP 25% 16.44650000s LL Thu Aug 21 ########## START ITERATION NO. 33 ########## Thu Aug 21 17:30:39 2014 33 *** Differential density matrix. DCOVLP = 1.0000 33 *** Differential density matrix. DVOVLP( 1) = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 31.91% 63.10% 4.87% 13.56% 12.92700195s DIIS aborted because of the last two iterations the lowest energy has the largest gradient and DIIS minimizes gradient !!! SMOSEL: Reordered (electronic) vectors in fermion ircop 1 --------------------------------------------------------- 11 --> 10 OVERLAP: 1.0000000000 10 --> 11 OVERLAP: 1.0000000000 17 --> 16 OVERLAP: 1.0000000000 16 --> 17 OVERLAP: 1.0000000000 20 --> 18 OVERLAP: 1.0000000000 18 --> 19 OVERLAP: 1.0000000000 19 --> 20 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 26 --> 24 OVERLAP: 1.0000000000 27 --> 26 OVERLAP: 1.0000000000 22 --> 27 OVERLAP: 1.0000000000 30 --> 29 OVERLAP: 1.0000000000 29 --> 30 OVERLAP: 1.0000000000 32 --> 31 OVERLAP: 1.0000000000 33 --> 32 OVERLAP: 1.0000000000 31 --> 33 OVERLAP: 1.0000000000 35 --> 34 OVERLAP: 1.0000000000 34 --> 35 OVERLAP: 1.0000000000 37 --> 36 OVERLAP: 1.0000000000 36 --> 37 OVERLAP: 1.0000000000 44 --> 43 OVERLAP: 1.0000000000 43 --> 44 OVERLAP: 1.0000000000 49 --> 48 OVERLAP: 1.0000000000 48 --> 49 OVERLAP: 1.0000000000 55 --> 54 OVERLAP: 1.0000000000 54 --> 55 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 60 --> 61 OVERLAP: 1.0000000000 67 --> 66 OVERLAP: 1.0000000000 66 --> 67 OVERLAP: 1.0000000000 71 --> 70 OVERLAP: 1.0000000000 70 --> 71 OVERLAP: 1.0000000000 74 --> 72 OVERLAP: 1.0000000000 72 --> 73 OVERLAP: 1.0000000000 73 --> 74 OVERLAP: 1.0000000000 SMOSEL: Reordered (electronic) vectors in fermion ircop 2 --------------------------------------------------------- 3 --> 2 OVERLAP: 1.0000000000 2 --> 3 OVERLAP: 1.0000000000 6 --> 5 OVERLAP: 1.0000000000 5 --> 6 OVERLAP: 1.0000000000 9 --> 8 OVERLAP: 1.0000000000 8 --> 9 OVERLAP: 1.0000000000 13 --> 11 OVERLAP: 1.0000000000 11 --> 13 OVERLAP: 1.0000000000 18 --> 14 OVERLAP: 1.0000000000 16 --> 15 OVERLAP: 1.0000000000 17 --> 16 OVERLAP: 1.0000000000 19 --> 17 OVERLAP: 1.0000000000 14 --> 18 OVERLAP: 1.0000000000 15 --> 19 OVERLAP: 1.0000000000 25 --> 21 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 28 --> 23 OVERLAP: 1.0000000000 26 --> 24 OVERLAP: 1.0000000000 27 --> 25 OVERLAP: 1.0000000000 32 --> 26 OVERLAP: 1.0000000000 30 --> 27 OVERLAP: 1.0000000000 31 --> 28 OVERLAP: 1.0000000000 23 --> 30 OVERLAP: 1.0000000000 21 --> 31 OVERLAP: 1.0000000000 22 --> 32 OVERLAP: 1.0000000000 35 --> 33 OVERLAP: 1.0000000000 33 --> 35 OVERLAP: 1.0000000000 39 --> 36 OVERLAP: 1.0000000000 38 --> 37 OVERLAP: 1.0000000000 37 --> 38 OVERLAP: 1.0000000000 36 --> 39 OVERLAP: 1.0000000000 42 --> 41 OVERLAP: 1.0000000000 41 --> 42 OVERLAP: 1.0000000000 45 --> 43 OVERLAP: 1.0000000000 43 --> 44 OVERLAP: 1.0000000000 44 --> 45 OVERLAP: 1.0000000000 47 --> 46 OVERLAP: 1.0000000000 46 --> 47 OVERLAP: 1.0000000000 49 --> 48 OVERLAP: 1.0000000000 48 --> 49 OVERLAP: 1.0000000000 52 --> 51 OVERLAP: 1.0000000000 51 --> 52 OVERLAP: 1.0000000000 54 --> 53 OVERLAP: 1.0000000000 53 --> 54 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 60 --> 62 OVERLAP: 1.0000000000 64 --> 63 OVERLAP: 1.0000000000 63 --> 64 OVERLAP: 1.0000000000 69 --> 68 OVERLAP: 1.0000000000 68 --> 69 OVERLAP: 1.0000000000 71 --> 70 OVERLAP: 1.0000000000 70 --> 71 OVERLAP: 1.0000000000 75 --> 73 OVERLAP: 1.0000000000 73 --> 75 OVERLAP: 1.0000000000 79 --> 78 OVERLAP: 1.0000000000 78 --> 79 OVERLAP: 1.0000000000 82 --> 80 OVERLAP: 1.0000000000 80 --> 82 OVERLAP: 1.0000000000 86 --> 83 OVERLAP: 1.0000000000 83 --> 85 OVERLAP: 1.0000000000 85 --> 86 OVERLAP: 1.0000000000 89 --> 88 OVERLAP: 1.0000000000 88 --> 89 OVERLAP: 1.0000000000 91 --> 90 OVERLAP: 1.0000000000 92 --> 91 OVERLAP: 1.0000000000 90 --> 92 OVERLAP: 1.0000000000 94 --> 93 OVERLAP: 1.0000000000 93 --> 94 OVERLAP: 1.0000000000 99 --> 98 OVERLAP: 1.0000000000 98 --> 99 OVERLAP: 1.0000000000 102 --> 101 OVERLAP: 1.0000000000 101 --> 102 OVERLAP: 1.0000000000 105 --> 104 OVERLAP: 1.0000000000 104 --> 105 OVERLAP: 1.0000000000 >>> Total wall time: 0.00000000s >>> Total CPU time :14.30282600s ########## END ITERATION NO. 33 ########## Thu Aug 21 17:30:39 2014 It. 33 -16149.95040342 -5.46D-11 -1.18D-08 2.58D-09 DAMP 25% 14.30282600s LL Thu Aug 21 ########## START ITERATION NO. 34 ########## Thu Aug 21 17:30:40 2014 34 *** Differential density matrix. DCOVLP = 1.0000 34 *** Differential density matrix. DVOVLP( 1) = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 31.07% 63.34% 4.38% 13.24% 15.37963867s SMOSEL: Reordered (electronic) vectors in fermion ircop 1 --------------------------------------------------------- 5 --> 4 OVERLAP: 1.0000000000 4 --> 5 OVERLAP: 1.0000000000 8 --> 7 OVERLAP: 1.0000000000 7 --> 8 OVERLAP: 1.0000000000 14 --> 13 OVERLAP: 1.0000000000 13 --> 14 OVERLAP: 1.0000000000 19 --> 18 OVERLAP: 1.0000000000 18 --> 19 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 26 --> 24 OVERLAP: 1.0000000000 27 --> 26 OVERLAP: 1.0000000000 22 --> 27 OVERLAP: 1.0000000000 30 --> 29 OVERLAP: 1.0000000000 29 --> 30 OVERLAP: 1.0000000000 32 --> 31 OVERLAP: 1.0000000000 33 --> 32 OVERLAP: 1.0000000000 31 --> 33 OVERLAP: 1.0000000000 35 --> 34 OVERLAP: 1.0000000000 34 --> 35 OVERLAP: 1.0000000000 38 --> 36 OVERLAP: 1.0000000000 36 --> 37 OVERLAP: 1.0000000000 37 --> 38 OVERLAP: 1.0000000000 44 --> 43 OVERLAP: 1.0000000000 43 --> 44 OVERLAP: 1.0000000000 50 --> 49 OVERLAP: 1.0000000000 49 --> 50 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 61 --> 62 OVERLAP: 1.0000000000 71 --> 70 OVERLAP: 1.0000000000 70 --> 71 OVERLAP: 1.0000000000 73 --> 72 OVERLAP: 1.0000000000 72 --> 73 OVERLAP: 1.0000000000 SMOSEL: Reordered (electronic) vectors in fermion ircop 2 --------------------------------------------------------- 3 --> 2 OVERLAP: 1.0000000000 2 --> 3 OVERLAP: 1.0000000000 6 --> 5 OVERLAP: 1.0000000000 5 --> 6 OVERLAP: 1.0000000000 9 --> 8 OVERLAP: 1.0000000000 8 --> 9 OVERLAP: 1.0000000000 12 --> 11 OVERLAP: 1.0000000000 13 --> 12 OVERLAP: 1.0000000000 11 --> 13 OVERLAP: 1.0000000000 18 --> 14 OVERLAP: 1.0000000000 16 --> 15 OVERLAP: 1.0000000000 17 --> 16 OVERLAP: 1.0000000000 19 --> 17 OVERLAP: 1.0000000000 14 --> 18 OVERLAP: 1.0000000000 15 --> 19 OVERLAP: 1.0000000000 24 --> 21 OVERLAP: 1.0000000000 25 --> 22 OVERLAP: 1.0000000000 28 --> 23 OVERLAP: 1.0000000000 26 --> 24 OVERLAP: 1.0000000000 27 --> 25 OVERLAP: 1.0000000000 32 --> 26 OVERLAP: 1.0000000000 29 --> 27 OVERLAP: 1.0000000000 31 --> 28 OVERLAP: 1.0000000000 30 --> 29 OVERLAP: 1.0000000000 23 --> 30 OVERLAP: 1.0000000000 21 --> 31 OVERLAP: 1.0000000000 22 --> 32 OVERLAP: 1.0000000000 35 --> 33 OVERLAP: 1.0000000000 33 --> 35 OVERLAP: 1.0000000000 39 --> 36 OVERLAP: 1.0000000000 38 --> 37 OVERLAP: 1.0000000000 37 --> 38 OVERLAP: 1.0000000000 36 --> 39 OVERLAP: 1.0000000000 42 --> 41 OVERLAP: 1.0000000000 41 --> 42 OVERLAP: 1.0000000000 44 --> 43 OVERLAP: 1.0000000000 43 --> 44 OVERLAP: 1.0000000000 47 --> 46 OVERLAP: 1.0000000000 46 --> 47 OVERLAP: 1.0000000000 49 --> 48 OVERLAP: 1.0000000000 48 --> 49 OVERLAP: 1.0000000000 52 --> 51 OVERLAP: 1.0000000000 51 --> 52 OVERLAP: 1.0000000000 54 --> 53 OVERLAP: 1.0000000000 53 --> 54 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 60 --> 62 OVERLAP: 1.0000000000 64 --> 63 OVERLAP: 1.0000000000 63 --> 64 OVERLAP: 1.0000000000 69 --> 68 OVERLAP: 1.0000000000 68 --> 69 OVERLAP: 1.0000000000 71 --> 70 OVERLAP: 1.0000000000 70 --> 71 OVERLAP: 1.0000000000 75 --> 73 OVERLAP: 1.0000000000 73 --> 75 OVERLAP: 1.0000000000 79 --> 78 OVERLAP: 1.0000000000 78 --> 79 OVERLAP: 1.0000000000 82 --> 80 OVERLAP: 1.0000000000 80 --> 82 OVERLAP: 1.0000000000 86 --> 83 OVERLAP: 1.0000000000 83 --> 84 OVERLAP: 1.0000000000 84 --> 85 OVERLAP: 1.0000000000 85 --> 86 OVERLAP: 1.0000000000 89 --> 88 OVERLAP: 1.0000000000 88 --> 89 OVERLAP: 1.0000000000 91 --> 90 OVERLAP: 1.0000000000 92 --> 91 OVERLAP: 1.0000000000 90 --> 92 OVERLAP: 1.0000000000 95 --> 93 OVERLAP: 1.0000000000 96 --> 95 OVERLAP: 1.0000000000 93 --> 96 OVERLAP: 1.0000000000 99 --> 98 OVERLAP: 1.0000000000 98 --> 99 OVERLAP: 1.0000000000 102 --> 101 OVERLAP: 1.0000000000 101 --> 102 OVERLAP: 1.0000000000 105 --> 104 OVERLAP: 1.0000000000 104 --> 105 OVERLAP: 1.0000000000 >>> Total wall time: 0.00000000s >>> Total CPU time :19.54003000s ########## END ITERATION NO. 34 ########## Thu Aug 21 17:30:40 2014 It. 34 -16149.95040342 1.20D-10 -5.39D-08 3.72D-09 DAMP 25% 19.54003000s LL Thu Aug 21 ########## START ITERATION NO. 35 ########## Thu Aug 21 17:30:42 2014 35 *** Differential density matrix. DCOVLP = 1.0000 35 *** Differential density matrix. DVOVLP( 1) = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 30.32% 63.99% 4.86% 13.78% 15.67858887s SMOSEL: Reordered (electronic) vectors in fermion ircop 1 --------------------------------------------------------- 8 --> 7 OVERLAP: 1.0000000000 7 --> 8 OVERLAP: 1.0000000000 11 --> 10 OVERLAP: 1.0000000000 10 --> 11 OVERLAP: 1.0000000000 17 --> 16 OVERLAP: 1.0000000000 16 --> 17 OVERLAP: 1.0000000000 20 --> 18 OVERLAP: 1.0000000000 18 --> 19 OVERLAP: 1.0000000000 19 --> 20 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 26 --> 24 OVERLAP: 1.0000000000 27 --> 26 OVERLAP: 1.0000000000 22 --> 27 OVERLAP: 1.0000000000 32 --> 31 OVERLAP: 1.0000000000 33 --> 32 OVERLAP: 1.0000000000 31 --> 33 OVERLAP: 1.0000000000 35 --> 34 OVERLAP: 1.0000000000 34 --> 35 OVERLAP: 1.0000000000 37 --> 36 OVERLAP: 1.0000000000 38 --> 37 OVERLAP: 1.0000000000 36 --> 38 OVERLAP: 1.0000000000 44 --> 43 OVERLAP: 1.0000000000 43 --> 44 OVERLAP: 1.0000000000 49 --> 48 OVERLAP: 1.0000000000 50 --> 49 OVERLAP: 1.0000000000 48 --> 50 OVERLAP: 1.0000000000 55 --> 54 OVERLAP: 1.0000000000 56 --> 55 OVERLAP: 1.0000000000 54 --> 56 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 60 --> 62 OVERLAP: 1.0000000000 68 --> 67 OVERLAP: 1.0000000000 67 --> 68 OVERLAP: 1.0000000000 71 --> 70 OVERLAP: 1.0000000000 70 --> 71 OVERLAP: 1.0000000000 74 --> 72 OVERLAP: 1.0000000000 72 --> 74 OVERLAP: 1.0000000000 SMOSEL: Reordered (electronic) vectors in fermion ircop 2 --------------------------------------------------------- 3 --> 2 OVERLAP: 1.0000000000 2 --> 3 OVERLAP: 1.0000000000 6 --> 5 OVERLAP: 1.0000000000 5 --> 6 OVERLAP: 1.0000000000 12 --> 11 OVERLAP: 1.0000000000 13 --> 12 OVERLAP: 1.0000000000 11 --> 13 OVERLAP: 1.0000000000 17 --> 14 OVERLAP: 1.0000000000 16 --> 15 OVERLAP: 1.0000000000 18 --> 16 OVERLAP: 1.0000000000 19 --> 17 OVERLAP: 1.0000000000 14 --> 18 OVERLAP: 1.0000000000 15 --> 19 OVERLAP: 1.0000000000 25 --> 21 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 28 --> 23 OVERLAP: 1.0000000000 26 --> 24 OVERLAP: 1.0000000000 27 --> 25 OVERLAP: 1.0000000000 32 --> 26 OVERLAP: 1.0000000000 29 --> 27 OVERLAP: 1.0000000000 31 --> 28 OVERLAP: 1.0000000000 30 --> 29 OVERLAP: 1.0000000000 23 --> 30 OVERLAP: 1.0000000000 21 --> 31 OVERLAP: 1.0000000000 22 --> 32 OVERLAP: 1.0000000000 35 --> 33 OVERLAP: 1.0000000000 33 --> 34 OVERLAP: 1.0000000000 34 --> 35 OVERLAP: 1.0000000000 39 --> 36 OVERLAP: 1.0000000000 38 --> 37 OVERLAP: 1.0000000000 37 --> 38 OVERLAP: 1.0000000000 36 --> 39 OVERLAP: 1.0000000000 42 --> 41 OVERLAP: 1.0000000000 41 --> 42 OVERLAP: 1.0000000000 44 --> 43 OVERLAP: 1.0000000000 43 --> 44 OVERLAP: 1.0000000000 47 --> 46 OVERLAP: 1.0000000000 46 --> 47 OVERLAP: 1.0000000000 49 --> 48 OVERLAP: 1.0000000000 48 --> 49 OVERLAP: 1.0000000000 52 --> 51 OVERLAP: 1.0000000000 51 --> 52 OVERLAP: 1.0000000000 54 --> 53 OVERLAP: 1.0000000000 53 --> 54 OVERLAP: 1.0000000000 59 --> 58 OVERLAP: 1.0000000000 58 --> 59 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 61 --> 62 OVERLAP: 1.0000000000 69 --> 68 OVERLAP: 1.0000000000 68 --> 69 OVERLAP: 1.0000000000 75 --> 73 OVERLAP: 1.0000000000 73 --> 75 OVERLAP: 1.0000000000 79 --> 78 OVERLAP: 1.0000000000 78 --> 79 OVERLAP: 1.0000000000 81 --> 80 OVERLAP: 1.0000000000 82 --> 81 OVERLAP: 1.0000000000 80 --> 82 OVERLAP: 1.0000000000 86 --> 83 OVERLAP: 1.0000000000 83 --> 85 OVERLAP: 1.0000000000 85 --> 86 OVERLAP: 1.0000000000 89 --> 88 OVERLAP: 1.0000000000 88 --> 89 OVERLAP: 1.0000000000 92 --> 90 OVERLAP: 1.0000000000 90 --> 92 OVERLAP: 1.0000000000 95 --> 93 OVERLAP: 1.0000000000 93 --> 94 OVERLAP: 1.0000000000 96 --> 95 OVERLAP: 1.0000000000 94 --> 96 OVERLAP: 1.0000000000 99 --> 98 OVERLAP: 1.0000000000 98 --> 99 OVERLAP: 1.0000000000 102 --> 101 OVERLAP: 1.0000000000 101 --> 102 OVERLAP: 1.0000000000 105 --> 104 OVERLAP: 1.0000000000 104 --> 105 OVERLAP: 1.0000000000 114 --> 113 OVERLAP: 1.0000000000 113 --> 114 OVERLAP: 1.0000000000 >>> Total wall time: 0.00000000s >>> Total CPU time :17.63931800s ########## END ITERATION NO. 35 ########## Thu Aug 21 17:30:42 2014 It. 35 -16149.95040342 3.27D-11 -6.67D-09 2.67D-09 DAMP 25% 17.63931800s LL Thu Aug 21 ########## START ITERATION NO. 36 ########## Thu Aug 21 17:30:43 2014 36 *** Differential density matrix. DCOVLP = 1.0000 36 *** Differential density matrix. DVOVLP( 1) = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 32.28% 63.05% 5.09% 13.98% 15.33966064s SMOSEL: Reordered (electronic) vectors in fermion ircop 1 --------------------------------------------------------- 8 --> 7 OVERLAP: 1.0000000000 7 --> 8 OVERLAP: 1.0000000000 11 --> 10 OVERLAP: 1.0000000000 10 --> 11 OVERLAP: 1.0000000000 17 --> 16 OVERLAP: 1.0000000000 16 --> 17 OVERLAP: 1.0000000000 20 --> 18 OVERLAP: 1.0000000000 18 --> 19 OVERLAP: 1.0000000000 19 --> 20 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 26 --> 24 OVERLAP: 1.0000000000 27 --> 26 OVERLAP: 1.0000000000 22 --> 27 OVERLAP: 1.0000000000 32 --> 31 OVERLAP: 1.0000000000 33 --> 32 OVERLAP: 1.0000000000 31 --> 33 OVERLAP: 1.0000000000 35 --> 34 OVERLAP: 1.0000000000 34 --> 35 OVERLAP: 1.0000000000 37 --> 36 OVERLAP: 1.0000000000 38 --> 37 OVERLAP: 1.0000000000 36 --> 38 OVERLAP: 1.0000000000 43 --> 42 OVERLAP: 1.0000000000 44 --> 43 OVERLAP: 1.0000000000 42 --> 44 OVERLAP: 1.0000000000 49 --> 48 OVERLAP: 1.0000000000 50 --> 49 OVERLAP: 1.0000000000 48 --> 50 OVERLAP: 1.0000000000 55 --> 54 OVERLAP: 1.0000000000 56 --> 55 OVERLAP: 1.0000000000 54 --> 56 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 60 --> 62 OVERLAP: 1.0000000000 68 --> 67 OVERLAP: 1.0000000000 67 --> 68 OVERLAP: 1.0000000000 71 --> 70 OVERLAP: 1.0000000000 70 --> 71 OVERLAP: 1.0000000000 74 --> 72 OVERLAP: 1.0000000000 72 --> 74 OVERLAP: 1.0000000000 SMOSEL: Reordered (electronic) vectors in fermion ircop 2 --------------------------------------------------------- 3 --> 2 OVERLAP: 1.0000000000 2 --> 3 OVERLAP: 1.0000000000 6 --> 5 OVERLAP: 1.0000000000 5 --> 6 OVERLAP: 1.0000000000 12 --> 11 OVERLAP: 1.0000000000 13 --> 12 OVERLAP: 1.0000000000 11 --> 13 OVERLAP: 1.0000000000 17 --> 14 OVERLAP: 1.0000000000 16 --> 15 OVERLAP: 1.0000000000 18 --> 16 OVERLAP: 1.0000000000 19 --> 17 OVERLAP: 1.0000000000 14 --> 18 OVERLAP: 1.0000000000 15 --> 19 OVERLAP: 1.0000000000 25 --> 21 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 28 --> 23 OVERLAP: 1.0000000000 26 --> 24 OVERLAP: 1.0000000000 27 --> 25 OVERLAP: 1.0000000000 32 --> 26 OVERLAP: 1.0000000000 30 --> 27 OVERLAP: 1.0000000000 31 --> 28 OVERLAP: 1.0000000000 23 --> 30 OVERLAP: 1.0000000000 21 --> 31 OVERLAP: 1.0000000000 22 --> 32 OVERLAP: 1.0000000000 34 --> 33 OVERLAP: 1.0000000000 33 --> 34 OVERLAP: 1.0000000000 39 --> 36 OVERLAP: 1.0000000000 38 --> 37 OVERLAP: 1.0000000000 37 --> 38 OVERLAP: 1.0000000000 36 --> 39 OVERLAP: 1.0000000000 42 --> 41 OVERLAP: 1.0000000000 41 --> 42 OVERLAP: 1.0000000000 44 --> 43 OVERLAP: 1.0000000000 43 --> 44 OVERLAP: 1.0000000000 47 --> 46 OVERLAP: 1.0000000000 46 --> 47 OVERLAP: 1.0000000000 49 --> 48 OVERLAP: 1.0000000000 48 --> 49 OVERLAP: 1.0000000000 52 --> 51 OVERLAP: 1.0000000000 51 --> 52 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 61 --> 62 OVERLAP: 1.0000000000 65 --> 63 OVERLAP: 1.0000000000 63 --> 64 OVERLAP: 1.0000000000 64 --> 65 OVERLAP: 1.0000000000 69 --> 68 OVERLAP: 1.0000000000 68 --> 69 OVERLAP: 1.0000000000 75 --> 73 OVERLAP: 1.0000000000 73 --> 75 OVERLAP: 1.0000000000 79 --> 78 OVERLAP: 1.0000000000 78 --> 79 OVERLAP: 1.0000000000 81 --> 80 OVERLAP: 1.0000000000 82 --> 81 OVERLAP: 1.0000000000 80 --> 82 OVERLAP: 1.0000000000 85 --> 83 OVERLAP: 1.0000000000 83 --> 85 OVERLAP: 1.0000000000 89 --> 88 OVERLAP: 1.0000000000 88 --> 89 OVERLAP: 1.0000000000 91 --> 90 OVERLAP: 1.0000000000 92 --> 91 OVERLAP: 1.0000000000 90 --> 92 OVERLAP: 1.0000000000 96 --> 93 OVERLAP: 1.0000000000 93 --> 94 OVERLAP: 1.0000000000 94 --> 96 OVERLAP: 1.0000000000 99 --> 98 OVERLAP: 1.0000000000 98 --> 99 OVERLAP: 1.0000000000 102 --> 101 OVERLAP: 1.0000000000 101 --> 102 OVERLAP: 1.0000000000 105 --> 104 OVERLAP: 1.0000000000 104 --> 105 OVERLAP: 1.0000000000 >>> Total wall time: 0.00000000s >>> Total CPU time :16.65846700s ########## END ITERATION NO. 36 ########## Thu Aug 21 17:30:43 2014 It. 36 -16149.95040342 -3.64D-11 4.78D-08 2.67D-09 DAMP 25% 16.65846700s LL Thu Aug 21 ########## START ITERATION NO. 37 ########## Thu Aug 21 17:30:45 2014 37 *** Differential density matrix. DCOVLP = 1.0000 37 *** Differential density matrix. DVOVLP( 1) = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 29.80% 64.70% 5.12% 13.62% 13.69586182s DIIS aborted because of the last two iterations the lowest energy has the largest gradient and DIIS minimizes gradient !!! SMOSEL: Reordered (electronic) vectors in fermion ircop 1 --------------------------------------------------------- 11 --> 10 OVERLAP: 1.0000000000 10 --> 11 OVERLAP: 1.0000000000 17 --> 16 OVERLAP: 1.0000000000 16 --> 17 OVERLAP: 1.0000000000 20 --> 18 OVERLAP: 1.0000000000 18 --> 19 OVERLAP: 1.0000000000 19 --> 20 OVERLAP: 1.0000000000 23 --> 22 OVERLAP: 1.0000000000 24 --> 23 OVERLAP: 1.0000000000 26 --> 24 OVERLAP: 1.0000000000 27 --> 26 OVERLAP: 1.0000000000 22 --> 27 OVERLAP: 1.0000000000 33 --> 32 OVERLAP: 1.0000000000 32 --> 33 OVERLAP: 1.0000000000 35 --> 34 OVERLAP: 1.0000000000 34 --> 35 OVERLAP: 1.0000000000 37 --> 36 OVERLAP: 1.0000000000 38 --> 37 OVERLAP: 1.0000000000 36 --> 38 OVERLAP: 1.0000000000 43 --> 42 OVERLAP: 1.0000000000 44 --> 43 OVERLAP: 1.0000000000 42 --> 44 OVERLAP: 1.0000000000 49 --> 48 OVERLAP: 1.0000000000 50 --> 49 OVERLAP: 1.0000000000 48 --> 50 OVERLAP: 1.0000000000 55 --> 54 OVERLAP: 1.0000000000 56 --> 55 OVERLAP: 1.0000000000 54 --> 56 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 60 --> 62 OVERLAP: 1.0000000000 67 --> 66 OVERLAP: 1.0000000000 68 --> 67 OVERLAP: 1.0000000000 66 --> 68 OVERLAP: 1.0000000000 74 --> 72 OVERLAP: 1.0000000000 72 --> 74 OVERLAP: 1.0000000000 SMOSEL: Reordered (electronic) vectors in fermion ircop 2 --------------------------------------------------------- 3 --> 2 OVERLAP: 1.0000000000 2 --> 3 OVERLAP: 1.0000000000 6 --> 5 OVERLAP: 1.0000000000 5 --> 6 OVERLAP: 1.0000000000 12 --> 11 OVERLAP: 1.0000000000 13 --> 12 OVERLAP: 1.0000000000 11 --> 13 OVERLAP: 1.0000000000 17 --> 14 OVERLAP: 1.0000000000 16 --> 15 OVERLAP: 1.0000000000 19 --> 16 OVERLAP: 1.0000000000 18 --> 17 OVERLAP: 1.0000000000 14 --> 18 OVERLAP: 1.0000000000 15 --> 19 OVERLAP: 1.0000000000 25 --> 21 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 28 --> 23 OVERLAP: 1.0000000000 26 --> 24 OVERLAP: 1.0000000000 27 --> 25 OVERLAP: 1.0000000000 32 --> 26 OVERLAP: 1.0000000000 29 --> 27 OVERLAP: 1.0000000000 31 --> 28 OVERLAP: 1.0000000000 30 --> 29 OVERLAP: 1.0000000000 23 --> 30 OVERLAP: 1.0000000000 21 --> 31 OVERLAP: 1.0000000000 22 --> 32 OVERLAP: 1.0000000000 35 --> 33 OVERLAP: 1.0000000000 33 --> 35 OVERLAP: 1.0000000000 39 --> 36 OVERLAP: 1.0000000000 38 --> 37 OVERLAP: 1.0000000000 37 --> 38 OVERLAP: 1.0000000000 36 --> 39 OVERLAP: 1.0000000000 42 --> 41 OVERLAP: 1.0000000000 41 --> 42 OVERLAP: 1.0000000000 44 --> 43 OVERLAP: 1.0000000000 43 --> 44 OVERLAP: 1.0000000000 47 --> 46 OVERLAP: 1.0000000000 46 --> 47 OVERLAP: 1.0000000000 49 --> 48 OVERLAP: 1.0000000000 48 --> 49 OVERLAP: 1.0000000000 52 --> 51 OVERLAP: 1.0000000000 51 --> 52 OVERLAP: 1.0000000000 54 --> 53 OVERLAP: 1.0000000000 53 --> 54 OVERLAP: 1.0000000000 59 --> 58 OVERLAP: 1.0000000000 58 --> 59 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 61 --> 62 OVERLAP: 1.0000000000 65 --> 63 OVERLAP: 1.0000000000 63 --> 64 OVERLAP: 1.0000000000 64 --> 65 OVERLAP: 1.0000000000 69 --> 68 OVERLAP: 1.0000000000 68 --> 69 OVERLAP: 1.0000000000 72 --> 71 OVERLAP: 1.0000000000 71 --> 72 OVERLAP: 1.0000000000 75 --> 73 OVERLAP: 1.0000000000 73 --> 75 OVERLAP: 1.0000000000 79 --> 78 OVERLAP: 1.0000000000 78 --> 79 OVERLAP: 1.0000000000 81 --> 80 OVERLAP: 1.0000000000 82 --> 81 OVERLAP: 1.0000000000 80 --> 82 OVERLAP: 1.0000000000 84 --> 83 OVERLAP: 1.0000000000 85 --> 84 OVERLAP: 1.0000000000 83 --> 85 OVERLAP: 1.0000000000 89 --> 88 OVERLAP: 1.0000000000 88 --> 89 OVERLAP: 1.0000000000 91 --> 90 OVERLAP: 1.0000000000 92 --> 91 OVERLAP: 1.0000000000 90 --> 92 OVERLAP: 1.0000000000 96 --> 93 OVERLAP: 1.0000000000 93 --> 95 OVERLAP: 1.0000000000 95 --> 96 OVERLAP: 1.0000000000 99 --> 98 OVERLAP: 1.0000000000 98 --> 99 OVERLAP: 1.0000000000 102 --> 101 OVERLAP: 1.0000000000 101 --> 102 OVERLAP: 1.0000000000 105 --> 104 OVERLAP: 1.0000000000 104 --> 105 OVERLAP: 1.0000000000 >>> Total wall time: 0.00000000s >>> Total CPU time :15.13670000s ########## END ITERATION NO. 37 ########## Thu Aug 21 17:30:45 2014 It. 37 -16149.95040342 -8.00D-11 1.93D-08 2.85D-09 DAMP 25% 15.13670000s LL Thu Aug 21 ########## START ITERATION NO. 38 ########## Thu Aug 21 17:30:46 2014 38 *** Differential density matrix. DCOVLP = 1.0000 38 *** Differential density matrix. DVOVLP( 1) = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 30.81% 63.79% 4.86% 13.75% 15.58764648s SMOSEL: Reordered (electronic) vectors in fermion ircop 1 --------------------------------------------------------- 8 --> 7 OVERLAP: 1.0000000000 7 --> 8 OVERLAP: 1.0000000000 11 --> 10 OVERLAP: 1.0000000000 10 --> 11 OVERLAP: 1.0000000000 19 --> 18 OVERLAP: 1.0000000000 18 --> 19 OVERLAP: 1.0000000000 23 --> 22 OVERLAP: 1.0000000000 24 --> 23 OVERLAP: 1.0000000000 25 --> 24 OVERLAP: 1.0000000000 26 --> 25 OVERLAP: 1.0000000000 27 --> 26 OVERLAP: 1.0000000000 22 --> 27 OVERLAP: 1.0000000000 33 --> 32 OVERLAP: 1.0000000000 32 --> 33 OVERLAP: 1.0000000000 35 --> 34 OVERLAP: 1.0000000000 34 --> 35 OVERLAP: 1.0000000000 37 --> 36 OVERLAP: 1.0000000000 38 --> 37 OVERLAP: 1.0000000000 36 --> 38 OVERLAP: 1.0000000000 43 --> 42 OVERLAP: 1.0000000000 44 --> 43 OVERLAP: 1.0000000000 42 --> 44 OVERLAP: 1.0000000000 49 --> 48 OVERLAP: 1.0000000000 50 --> 49 OVERLAP: 1.0000000000 48 --> 50 OVERLAP: 1.0000000000 55 --> 54 OVERLAP: 1.0000000000 56 --> 55 OVERLAP: 1.0000000000 54 --> 56 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 60 --> 62 OVERLAP: 1.0000000000 67 --> 66 OVERLAP: 1.0000000000 68 --> 67 OVERLAP: 1.0000000000 66 --> 68 OVERLAP: 1.0000000000 71 --> 70 OVERLAP: 1.0000000000 70 --> 71 OVERLAP: 1.0000000000 74 --> 72 OVERLAP: 1.0000000000 72 --> 74 OVERLAP: 1.0000000000 SMOSEL: Reordered (electronic) vectors in fermion ircop 2 --------------------------------------------------------- 3 --> 2 OVERLAP: 1.0000000000 2 --> 3 OVERLAP: 1.0000000000 6 --> 5 OVERLAP: 1.0000000000 5 --> 6 OVERLAP: 1.0000000000 9 --> 8 OVERLAP: 1.0000000000 8 --> 9 OVERLAP: 1.0000000000 12 --> 11 OVERLAP: 1.0000000000 13 --> 12 OVERLAP: 1.0000000000 11 --> 13 OVERLAP: 1.0000000000 17 --> 14 OVERLAP: 1.0000000000 16 --> 15 OVERLAP: 1.0000000000 19 --> 16 OVERLAP: 1.0000000000 18 --> 17 OVERLAP: 1.0000000000 14 --> 18 OVERLAP: 1.0000000000 15 --> 19 OVERLAP: 1.0000000000 25 --> 21 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 28 --> 23 OVERLAP: 1.0000000000 26 --> 24 OVERLAP: 1.0000000000 27 --> 25 OVERLAP: 1.0000000000 32 --> 26 OVERLAP: 1.0000000000 30 --> 27 OVERLAP: 1.0000000000 31 --> 28 OVERLAP: 1.0000000000 23 --> 30 OVERLAP: 1.0000000000 21 --> 31 OVERLAP: 1.0000000000 22 --> 32 OVERLAP: 1.0000000000 34 --> 33 OVERLAP: 1.0000000000 33 --> 34 OVERLAP: 1.0000000000 39 --> 36 OVERLAP: 1.0000000000 38 --> 37 OVERLAP: 1.0000000000 37 --> 38 OVERLAP: 1.0000000000 36 --> 39 OVERLAP: 1.0000000000 42 --> 41 OVERLAP: 1.0000000000 41 --> 42 OVERLAP: 1.0000000000 44 --> 43 OVERLAP: 1.0000000000 43 --> 44 OVERLAP: 1.0000000000 47 --> 46 OVERLAP: 1.0000000000 46 --> 47 OVERLAP: 1.0000000000 49 --> 48 OVERLAP: 1.0000000000 48 --> 49 OVERLAP: 1.0000000000 52 --> 51 OVERLAP: 1.0000000000 51 --> 52 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 61 --> 62 OVERLAP: 1.0000000000 65 --> 63 OVERLAP: 1.0000000000 63 --> 64 OVERLAP: 1.0000000000 64 --> 65 OVERLAP: 1.0000000000 69 --> 68 OVERLAP: 1.0000000000 68 --> 69 OVERLAP: 1.0000000000 72 --> 71 OVERLAP: 1.0000000000 71 --> 72 OVERLAP: 1.0000000000 75 --> 73 OVERLAP: 1.0000000000 73 --> 75 OVERLAP: 1.0000000000 79 --> 78 OVERLAP: 1.0000000000 78 --> 79 OVERLAP: 1.0000000000 81 --> 80 OVERLAP: 1.0000000000 82 --> 81 OVERLAP: 1.0000000000 80 --> 82 OVERLAP: 1.0000000000 84 --> 83 OVERLAP: 1.0000000000 85 --> 84 OVERLAP: 1.0000000000 83 --> 85 OVERLAP: 1.0000000000 92 --> 90 OVERLAP: 1.0000000000 90 --> 92 OVERLAP: 1.0000000000 96 --> 93 OVERLAP: 1.0000000000 93 --> 94 OVERLAP: 1.0000000000 94 --> 95 OVERLAP: 1.0000000000 95 --> 96 OVERLAP: 1.0000000000 102 --> 101 OVERLAP: 1.0000000000 101 --> 102 OVERLAP: 1.0000000000 105 --> 104 OVERLAP: 1.0000000000 104 --> 105 OVERLAP: 1.0000000000 >>> Total wall time: 0.00000000s >>> Total CPU time :21.15678300s ########## END ITERATION NO. 38 ########## Thu Aug 21 17:30:46 2014 It. 38 -16149.95040342 1.24D-10 4.29D-09 2.49D-09 DAMP 25% 21.15678300s LL Thu Aug 21 ########## START ITERATION NO. 39 ########## Thu Aug 21 17:30:48 2014 39 *** Differential density matrix. DCOVLP = 1.0000 39 *** Differential density matrix. DVOVLP( 1) = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 31.40% 63.69% 4.76% 13.36% 15.43963623s SMOSEL: Reordered (electronic) vectors in fermion ircop 1 --------------------------------------------------------- 8 --> 7 OVERLAP: 1.0000000000 7 --> 8 OVERLAP: 1.0000000000 11 --> 10 OVERLAP: 1.0000000000 10 --> 11 OVERLAP: 1.0000000000 19 --> 18 OVERLAP: 1.0000000000 18 --> 19 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 26 --> 24 OVERLAP: 1.0000000000 27 --> 26 OVERLAP: 1.0000000000 22 --> 27 OVERLAP: 1.0000000000 30 --> 29 OVERLAP: 1.0000000000 29 --> 30 OVERLAP: 1.0000000000 32 --> 31 OVERLAP: 1.0000000000 33 --> 32 OVERLAP: 1.0000000000 31 --> 33 OVERLAP: 1.0000000000 35 --> 34 OVERLAP: 1.0000000000 34 --> 35 OVERLAP: 1.0000000000 37 --> 36 OVERLAP: 1.0000000000 38 --> 37 OVERLAP: 1.0000000000 36 --> 38 OVERLAP: 1.0000000000 43 --> 42 OVERLAP: 1.0000000000 44 --> 43 OVERLAP: 1.0000000000 42 --> 44 OVERLAP: 1.0000000000 49 --> 48 OVERLAP: 1.0000000000 50 --> 49 OVERLAP: 1.0000000000 48 --> 50 OVERLAP: 1.0000000000 55 --> 54 OVERLAP: 1.0000000000 56 --> 55 OVERLAP: 1.0000000000 54 --> 56 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 60 --> 62 OVERLAP: 1.0000000000 67 --> 66 OVERLAP: 1.0000000000 68 --> 67 OVERLAP: 1.0000000000 66 --> 68 OVERLAP: 1.0000000000 71 --> 70 OVERLAP: 1.0000000000 70 --> 71 OVERLAP: 1.0000000000 74 --> 72 OVERLAP: 1.0000000000 72 --> 74 OVERLAP: 1.0000000000 SMOSEL: Reordered (electronic) vectors in fermion ircop 2 --------------------------------------------------------- 3 --> 2 OVERLAP: 1.0000000000 2 --> 3 OVERLAP: 1.0000000000 6 --> 5 OVERLAP: 1.0000000000 5 --> 6 OVERLAP: 1.0000000000 9 --> 8 OVERLAP: 1.0000000000 8 --> 9 OVERLAP: 1.0000000000 12 --> 11 OVERLAP: 1.0000000000 13 --> 12 OVERLAP: 1.0000000000 11 --> 13 OVERLAP: 1.0000000000 17 --> 14 OVERLAP: 1.0000000000 16 --> 15 OVERLAP: 1.0000000000 19 --> 16 OVERLAP: 1.0000000000 18 --> 17 OVERLAP: 1.0000000000 14 --> 18 OVERLAP: 1.0000000000 15 --> 19 OVERLAP: 1.0000000000 25 --> 21 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 28 --> 23 OVERLAP: 1.0000000000 26 --> 24 OVERLAP: 1.0000000000 27 --> 25 OVERLAP: 1.0000000000 32 --> 26 OVERLAP: 1.0000000000 29 --> 27 OVERLAP: 1.0000000000 31 --> 28 OVERLAP: 1.0000000000 30 --> 29 OVERLAP: 1.0000000000 23 --> 30 OVERLAP: 1.0000000000 21 --> 31 OVERLAP: 1.0000000000 22 --> 32 OVERLAP: 1.0000000000 35 --> 33 OVERLAP: 1.0000000000 33 --> 34 OVERLAP: 1.0000000000 34 --> 35 OVERLAP: 1.0000000000 39 --> 36 OVERLAP: 1.0000000000 38 --> 37 OVERLAP: 1.0000000000 37 --> 38 OVERLAP: 1.0000000000 36 --> 39 OVERLAP: 1.0000000000 42 --> 41 OVERLAP: 1.0000000000 41 --> 42 OVERLAP: 1.0000000000 44 --> 43 OVERLAP: 1.0000000000 43 --> 44 OVERLAP: 1.0000000000 47 --> 46 OVERLAP: 1.0000000000 46 --> 47 OVERLAP: 1.0000000000 49 --> 48 OVERLAP: 1.0000000000 48 --> 49 OVERLAP: 1.0000000000 52 --> 51 OVERLAP: 1.0000000000 51 --> 52 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 61 --> 62 OVERLAP: 1.0000000000 65 --> 63 OVERLAP: 1.0000000000 63 --> 64 OVERLAP: 1.0000000000 64 --> 65 OVERLAP: 1.0000000000 69 --> 68 OVERLAP: 1.0000000000 68 --> 69 OVERLAP: 1.0000000000 72 --> 71 OVERLAP: 1.0000000000 71 --> 72 OVERLAP: 1.0000000000 75 --> 73 OVERLAP: 1.0000000000 73 --> 75 OVERLAP: 1.0000000000 79 --> 78 OVERLAP: 1.0000000000 78 --> 79 OVERLAP: 1.0000000000 81 --> 80 OVERLAP: 1.0000000000 82 --> 81 OVERLAP: 1.0000000000 80 --> 82 OVERLAP: 1.0000000000 84 --> 83 OVERLAP: 1.0000000000 85 --> 84 OVERLAP: 1.0000000000 83 --> 85 OVERLAP: 1.0000000000 91 --> 90 OVERLAP: 1.0000000000 92 --> 91 OVERLAP: 1.0000000000 90 --> 92 OVERLAP: 1.0000000000 95 --> 93 OVERLAP: 1.0000000000 93 --> 94 OVERLAP: 1.0000000000 96 --> 95 OVERLAP: 1.0000000000 94 --> 96 OVERLAP: 1.0000000000 102 --> 101 OVERLAP: 1.0000000000 101 --> 102 OVERLAP: 1.0000000000 105 --> 104 OVERLAP: 1.0000000000 104 --> 105 OVERLAP: 1.0000000000 >>> Total wall time: 0.00000000s >>> Total CPU time :17.19238700s ########## END ITERATION NO. 39 ########## Thu Aug 21 17:30:48 2014 It. 39 -16149.95040342 -4.18D-11 3.55D-08 2.84D-09 DAMP 25% 17.19238700s LL Thu Aug 21 ########## START ITERATION NO. 40 ########## Thu Aug 21 17:30:50 2014 40 *** Differential density matrix. DCOVLP = 1.0000 40 *** Differential density matrix. DVOVLP( 1) = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 28.84% 64.59% 5.09% 13.84% 13.71093750s SMOSEL: Reordered (electronic) vectors in fermion ircop 1 --------------------------------------------------------- 5 --> 4 OVERLAP: 1.0000000000 4 --> 5 OVERLAP: 1.0000000000 8 --> 7 OVERLAP: 1.0000000000 7 --> 8 OVERLAP: 1.0000000000 11 --> 10 OVERLAP: 1.0000000000 10 --> 11 OVERLAP: 1.0000000000 14 --> 13 OVERLAP: 1.0000000000 13 --> 14 OVERLAP: 1.0000000000 17 --> 16 OVERLAP: 1.0000000000 16 --> 17 OVERLAP: 1.0000000000 19 --> 18 OVERLAP: 1.0000000000 18 --> 19 OVERLAP: 1.0000000000 23 --> 22 OVERLAP: 1.0000000000 24 --> 23 OVERLAP: 1.0000000000 26 --> 24 OVERLAP: 1.0000000000 27 --> 26 OVERLAP: 1.0000000000 22 --> 27 OVERLAP: 1.0000000000 30 --> 29 OVERLAP: 1.0000000000 29 --> 30 OVERLAP: 1.0000000000 32 --> 31 OVERLAP: 1.0000000000 33 --> 32 OVERLAP: 1.0000000000 31 --> 33 OVERLAP: 1.0000000000 35 --> 34 OVERLAP: 1.0000000000 34 --> 35 OVERLAP: 1.0000000000 37 --> 36 OVERLAP: 1.0000000000 38 --> 37 OVERLAP: 1.0000000000 36 --> 38 OVERLAP: 1.0000000000 43 --> 42 OVERLAP: 1.0000000000 44 --> 43 OVERLAP: 1.0000000000 42 --> 44 OVERLAP: 1.0000000000 50 --> 49 OVERLAP: 1.0000000000 49 --> 50 OVERLAP: 1.0000000000 55 --> 54 OVERLAP: 1.0000000000 56 --> 55 OVERLAP: 1.0000000000 54 --> 56 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 60 --> 62 OVERLAP: 1.0000000000 67 --> 66 OVERLAP: 1.0000000000 68 --> 67 OVERLAP: 1.0000000000 66 --> 68 OVERLAP: 1.0000000000 71 --> 70 OVERLAP: 1.0000000000 70 --> 71 OVERLAP: 1.0000000000 74 --> 72 OVERLAP: 1.0000000000 72 --> 74 OVERLAP: 1.0000000000 SMOSEL: Reordered (electronic) vectors in fermion ircop 2 --------------------------------------------------------- 3 --> 2 OVERLAP: 1.0000000000 2 --> 3 OVERLAP: 1.0000000000 6 --> 5 OVERLAP: 1.0000000000 5 --> 6 OVERLAP: 1.0000000000 9 --> 8 OVERLAP: 1.0000000000 8 --> 9 OVERLAP: 1.0000000000 12 --> 11 OVERLAP: 1.0000000000 13 --> 12 OVERLAP: 1.0000000000 11 --> 13 OVERLAP: 1.0000000000 18 --> 14 OVERLAP: 1.0000000000 16 --> 15 OVERLAP: 1.0000000000 17 --> 16 OVERLAP: 1.0000000000 19 --> 17 OVERLAP: 1.0000000000 14 --> 18 OVERLAP: 1.0000000000 15 --> 19 OVERLAP: 1.0000000000 25 --> 21 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 28 --> 23 OVERLAP: 1.0000000000 26 --> 24 OVERLAP: 1.0000000000 27 --> 25 OVERLAP: 1.0000000000 32 --> 26 OVERLAP: 1.0000000000 30 --> 27 OVERLAP: 1.0000000000 31 --> 28 OVERLAP: 1.0000000000 23 --> 30 OVERLAP: 1.0000000000 21 --> 31 OVERLAP: 1.0000000000 22 --> 32 OVERLAP: 1.0000000000 35 --> 33 OVERLAP: 1.0000000000 33 --> 35 OVERLAP: 1.0000000000 38 --> 36 OVERLAP: 1.0000000000 39 --> 37 OVERLAP: 1.0000000000 36 --> 38 OVERLAP: 1.0000000000 37 --> 39 OVERLAP: 1.0000000000 44 --> 43 OVERLAP: 1.0000000000 43 --> 44 OVERLAP: 1.0000000000 47 --> 46 OVERLAP: 1.0000000000 46 --> 47 OVERLAP: 1.0000000000 49 --> 48 OVERLAP: 1.0000000000 48 --> 49 OVERLAP: 1.0000000000 52 --> 51 OVERLAP: 1.0000000000 51 --> 52 OVERLAP: 1.0000000000 54 --> 53 OVERLAP: 1.0000000000 53 --> 54 OVERLAP: 1.0000000000 59 --> 58 OVERLAP: 1.0000000000 58 --> 59 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 61 --> 62 OVERLAP: 1.0000000000 64 --> 63 OVERLAP: 1.0000000000 63 --> 64 OVERLAP: 1.0000000000 69 --> 68 OVERLAP: 1.0000000000 68 --> 69 OVERLAP: 1.0000000000 72 --> 71 OVERLAP: 1.0000000000 71 --> 72 OVERLAP: 1.0000000000 75 --> 73 OVERLAP: 1.0000000000 73 --> 75 OVERLAP: 1.0000000000 79 --> 78 OVERLAP: 1.0000000000 78 --> 79 OVERLAP: 1.0000000000 81 --> 80 OVERLAP: 1.0000000000 82 --> 81 OVERLAP: 1.0000000000 80 --> 82 OVERLAP: 1.0000000000 84 --> 83 OVERLAP: 1.0000000000 85 --> 84 OVERLAP: 1.0000000000 83 --> 85 OVERLAP: 1.0000000000 92 --> 90 OVERLAP: 1.0000000000 90 --> 92 OVERLAP: 1.0000000000 96 --> 93 OVERLAP: 1.0000000000 93 --> 94 OVERLAP: 1.0000000000 94 --> 95 OVERLAP: 1.0000000000 95 --> 96 OVERLAP: 1.0000000000 102 --> 101 OVERLAP: 1.0000000000 101 --> 102 OVERLAP: 1.0000000000 105 --> 104 OVERLAP: 1.0000000000 104 --> 105 OVERLAP: 1.0000000000 >>> Total wall time: 0.00000000s >>> Total CPU time :17.47034400s ########## END ITERATION NO. 40 ########## Thu Aug 21 17:30:50 2014 It. 40 -16149.95040342 5.09D-11 1.55D-08 3.09D-09 DAMP 25% 17.47034400s LL Thu Aug 21 ########## START ITERATION NO. 41 ########## Thu Aug 21 17:30:52 2014 41 *** Differential density matrix. DCOVLP = 1.0000 41 *** Differential density matrix. DVOVLP( 1) = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 29.13% 64.98% 4.59% 13.03% 13.21899414s DIIS aborted because of the last two iterations the lowest energy has the largest gradient and DIIS minimizes gradient !!! SMOSEL: Reordered (electronic) vectors in fermion ircop 1 --------------------------------------------------------- 8 --> 7 OVERLAP: 1.0000000000 7 --> 8 OVERLAP: 1.0000000000 11 --> 10 OVERLAP: 1.0000000000 10 --> 11 OVERLAP: 1.0000000000 19 --> 18 OVERLAP: 1.0000000000 18 --> 19 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 26 --> 24 OVERLAP: 1.0000000000 27 --> 26 OVERLAP: 1.0000000000 22 --> 27 OVERLAP: 1.0000000000 30 --> 29 OVERLAP: 1.0000000000 29 --> 30 OVERLAP: 1.0000000000 33 --> 31 OVERLAP: 1.0000000000 31 --> 32 OVERLAP: 1.0000000000 32 --> 33 OVERLAP: 1.0000000000 35 --> 34 OVERLAP: 1.0000000000 34 --> 35 OVERLAP: 1.0000000000 37 --> 36 OVERLAP: 1.0000000000 38 --> 37 OVERLAP: 1.0000000000 36 --> 38 OVERLAP: 1.0000000000 43 --> 42 OVERLAP: 1.0000000000 44 --> 43 OVERLAP: 1.0000000000 42 --> 44 OVERLAP: 1.0000000000 50 --> 49 OVERLAP: 1.0000000000 49 --> 50 OVERLAP: 1.0000000000 55 --> 54 OVERLAP: 1.0000000000 56 --> 55 OVERLAP: 1.0000000000 54 --> 56 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 60 --> 62 OVERLAP: 1.0000000000 67 --> 66 OVERLAP: 1.0000000000 68 --> 67 OVERLAP: 1.0000000000 66 --> 68 OVERLAP: 1.0000000000 71 --> 70 OVERLAP: 1.0000000000 70 --> 71 OVERLAP: 1.0000000000 74 --> 72 OVERLAP: 1.0000000000 72 --> 74 OVERLAP: 1.0000000000 SMOSEL: Reordered (electronic) vectors in fermion ircop 2 --------------------------------------------------------- 3 --> 2 OVERLAP: 1.0000000000 2 --> 3 OVERLAP: 1.0000000000 6 --> 5 OVERLAP: 1.0000000000 5 --> 6 OVERLAP: 1.0000000000 9 --> 8 OVERLAP: 1.0000000000 8 --> 9 OVERLAP: 1.0000000000 12 --> 11 OVERLAP: 1.0000000000 13 --> 12 OVERLAP: 1.0000000000 11 --> 13 OVERLAP: 1.0000000000 17 --> 14 OVERLAP: 1.0000000000 16 --> 15 OVERLAP: 1.0000000000 18 --> 16 OVERLAP: 1.0000000000 19 --> 17 OVERLAP: 1.0000000000 14 --> 18 OVERLAP: 1.0000000000 15 --> 19 OVERLAP: 1.0000000000 25 --> 21 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 28 --> 23 OVERLAP: 1.0000000000 26 --> 24 OVERLAP: 1.0000000000 27 --> 25 OVERLAP: 1.0000000000 32 --> 26 OVERLAP: 1.0000000000 30 --> 27 OVERLAP: 1.0000000000 31 --> 28 OVERLAP: 1.0000000000 23 --> 30 OVERLAP: 1.0000000000 21 --> 31 OVERLAP: 1.0000000000 22 --> 32 OVERLAP: 1.0000000000 34 --> 33 OVERLAP: 1.0000000000 35 --> 34 OVERLAP: 1.0000000000 33 --> 35 OVERLAP: 1.0000000000 39 --> 36 OVERLAP: 1.0000000000 38 --> 37 OVERLAP: 1.0000000000 37 --> 38 OVERLAP: 1.0000000000 36 --> 39 OVERLAP: 1.0000000000 42 --> 41 OVERLAP: 1.0000000000 41 --> 42 OVERLAP: 1.0000000000 44 --> 43 OVERLAP: 1.0000000000 43 --> 44 OVERLAP: 1.0000000000 47 --> 46 OVERLAP: 1.0000000000 46 --> 47 OVERLAP: 1.0000000000 49 --> 48 OVERLAP: 1.0000000000 48 --> 49 OVERLAP: 1.0000000000 52 --> 51 OVERLAP: 1.0000000000 51 --> 52 OVERLAP: 1.0000000000 55 --> 53 OVERLAP: 1.0000000000 53 --> 55 OVERLAP: 1.0000000000 59 --> 58 OVERLAP: 1.0000000000 58 --> 59 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 60 --> 62 OVERLAP: 1.0000000000 65 --> 63 OVERLAP: 1.0000000000 63 --> 64 OVERLAP: 1.0000000000 64 --> 65 OVERLAP: 1.0000000000 69 --> 68 OVERLAP: 1.0000000000 68 --> 69 OVERLAP: 1.0000000000 75 --> 73 OVERLAP: 1.0000000000 73 --> 75 OVERLAP: 1.0000000000 79 --> 78 OVERLAP: 1.0000000000 78 --> 79 OVERLAP: 1.0000000000 82 --> 81 OVERLAP: 1.0000000000 81 --> 82 OVERLAP: 1.0000000000 84 --> 83 OVERLAP: 1.0000000000 85 --> 84 OVERLAP: 1.0000000000 83 --> 85 OVERLAP: 1.0000000000 92 --> 90 OVERLAP: 1.0000000000 90 --> 92 OVERLAP: 1.0000000000 96 --> 93 OVERLAP: 1.0000000000 93 --> 94 OVERLAP: 1.0000000000 94 --> 96 OVERLAP: 1.0000000000 102 --> 101 OVERLAP: 1.0000000000 101 --> 102 OVERLAP: 1.0000000000 105 --> 104 OVERLAP: 1.0000000000 104 --> 105 OVERLAP: 1.0000000000 >>> Total wall time: 0.00000000s >>> Total CPU time :14.53579100s ########## END ITERATION NO. 41 ########## Thu Aug 21 17:30:52 2014 It. 41 -16149.95040342 -1.73D-10 1.95D-08 2.76D-09 DAMP 25% 14.53579100s LL Thu Aug 21 ########## START ITERATION NO. 42 ########## Thu Aug 21 17:30:53 2014 42 *** Differential density matrix. DCOVLP = 1.0000 42 *** Differential density matrix. DVOVLP( 1) = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 31.79% 63.04% 5.47% 14.14% 15.66662598s SMOSEL: Reordered (electronic) vectors in fermion ircop 1 --------------------------------------------------------- 5 --> 4 OVERLAP: 1.0000000000 4 --> 5 OVERLAP: 1.0000000000 8 --> 7 OVERLAP: 1.0000000000 7 --> 8 OVERLAP: 1.0000000000 11 --> 10 OVERLAP: 1.0000000000 10 --> 11 OVERLAP: 1.0000000000 19 --> 18 OVERLAP: 1.0000000000 18 --> 19 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 26 --> 24 OVERLAP: 1.0000000000 27 --> 26 OVERLAP: 1.0000000000 22 --> 27 OVERLAP: 1.0000000000 30 --> 29 OVERLAP: 1.0000000000 29 --> 30 OVERLAP: 1.0000000000 33 --> 31 OVERLAP: 1.0000000000 31 --> 32 OVERLAP: 1.0000000000 32 --> 33 OVERLAP: 1.0000000000 35 --> 34 OVERLAP: 1.0000000000 34 --> 35 OVERLAP: 1.0000000000 37 --> 36 OVERLAP: 1.0000000000 38 --> 37 OVERLAP: 1.0000000000 36 --> 38 OVERLAP: 1.0000000000 43 --> 42 OVERLAP: 1.0000000000 44 --> 43 OVERLAP: 1.0000000000 42 --> 44 OVERLAP: 1.0000000000 50 --> 49 OVERLAP: 1.0000000000 49 --> 50 OVERLAP: 1.0000000000 55 --> 54 OVERLAP: 1.0000000000 56 --> 55 OVERLAP: 1.0000000000 54 --> 56 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 60 --> 62 OVERLAP: 1.0000000000 67 --> 66 OVERLAP: 1.0000000000 68 --> 67 OVERLAP: 1.0000000000 66 --> 68 OVERLAP: 1.0000000000 74 --> 72 OVERLAP: 1.0000000000 72 --> 74 OVERLAP: 1.0000000000 SMOSEL: Reordered (electronic) vectors in fermion ircop 2 --------------------------------------------------------- 3 --> 2 OVERLAP: 1.0000000000 2 --> 3 OVERLAP: 1.0000000000 6 --> 5 OVERLAP: 1.0000000000 5 --> 6 OVERLAP: 1.0000000000 9 --> 8 OVERLAP: 1.0000000000 8 --> 9 OVERLAP: 1.0000000000 12 --> 11 OVERLAP: 1.0000000000 13 --> 12 OVERLAP: 1.0000000000 11 --> 13 OVERLAP: 1.0000000000 17 --> 14 OVERLAP: 1.0000000000 16 --> 15 OVERLAP: 1.0000000000 19 --> 16 OVERLAP: 1.0000000000 18 --> 17 OVERLAP: 1.0000000000 14 --> 18 OVERLAP: 1.0000000000 15 --> 19 OVERLAP: 1.0000000000 25 --> 21 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 28 --> 23 OVERLAP: 1.0000000000 26 --> 24 OVERLAP: 1.0000000000 27 --> 25 OVERLAP: 1.0000000000 32 --> 26 OVERLAP: 1.0000000000 29 --> 27 OVERLAP: 1.0000000000 31 --> 28 OVERLAP: 1.0000000000 30 --> 29 OVERLAP: 1.0000000000 23 --> 30 OVERLAP: 1.0000000000 21 --> 31 OVERLAP: 1.0000000000 22 --> 32 OVERLAP: 1.0000000000 34 --> 33 OVERLAP: 1.0000000000 35 --> 34 OVERLAP: 1.0000000000 33 --> 35 OVERLAP: 1.0000000000 39 --> 36 OVERLAP: 1.0000000000 38 --> 37 OVERLAP: 1.0000000000 37 --> 38 OVERLAP: 1.0000000000 36 --> 39 OVERLAP: 1.0000000000 42 --> 41 OVERLAP: 1.0000000000 41 --> 42 OVERLAP: 1.0000000000 45 --> 43 OVERLAP: 1.0000000000 43 --> 44 OVERLAP: 1.0000000000 44 --> 45 OVERLAP: 1.0000000000 47 --> 46 OVERLAP: 1.0000000000 46 --> 47 OVERLAP: 1.0000000000 49 --> 48 OVERLAP: 1.0000000000 48 --> 49 OVERLAP: 1.0000000000 52 --> 51 OVERLAP: 1.0000000000 51 --> 52 OVERLAP: 1.0000000000 54 --> 53 OVERLAP: 1.0000000000 55 --> 54 OVERLAP: 1.0000000000 53 --> 55 OVERLAP: 1.0000000000 58 --> 57 OVERLAP: 1.0000000000 59 --> 58 OVERLAP: 1.0000000000 57 --> 59 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 60 --> 62 OVERLAP: 1.0000000000 64 --> 63 OVERLAP: 1.0000000000 63 --> 64 OVERLAP: 1.0000000000 69 --> 68 OVERLAP: 1.0000000000 68 --> 69 OVERLAP: 1.0000000000 75 --> 73 OVERLAP: 1.0000000000 73 --> 75 OVERLAP: 1.0000000000 79 --> 78 OVERLAP: 1.0000000000 78 --> 79 OVERLAP: 1.0000000000 81 --> 80 OVERLAP: 1.0000000000 82 --> 81 OVERLAP: 1.0000000000 80 --> 82 OVERLAP: 1.0000000000 84 --> 83 OVERLAP: 1.0000000000 85 --> 84 OVERLAP: 1.0000000000 83 --> 85 OVERLAP: 1.0000000000 92 --> 90 OVERLAP: 1.0000000000 90 --> 92 OVERLAP: 1.0000000000 95 --> 93 OVERLAP: 1.0000000000 96 --> 95 OVERLAP: 1.0000000000 93 --> 96 OVERLAP: 1.0000000000 102 --> 101 OVERLAP: 1.0000000000 101 --> 102 OVERLAP: 1.0000000000 105 --> 104 OVERLAP: 1.0000000000 104 --> 105 OVERLAP: 1.0000000000 >>> Total wall time: 0.00000000s >>> Total CPU time :17.16439000s ########## END ITERATION NO. 42 ########## Thu Aug 21 17:30:53 2014 It. 42 -16149.95040342 -1.82D-11 -9.23D-09 2.73D-09 DAMP 25% 17.16439000s LL Thu Aug 21 ########## START ITERATION NO. 43 ########## Thu Aug 21 17:30:54 2014 43 *** Differential density matrix. DCOVLP = 1.0000 43 *** Differential density matrix. DVOVLP( 1) = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 32.54% 62.46% 5.27% 14.33% 12.82409668s SMOSEL: Reordered (electronic) vectors in fermion ircop 1 --------------------------------------------------------- 11 --> 10 OVERLAP: 1.0000000000 10 --> 11 OVERLAP: 1.0000000000 17 --> 16 OVERLAP: 1.0000000000 16 --> 17 OVERLAP: 1.0000000000 20 --> 18 OVERLAP: 1.0000000000 18 --> 19 OVERLAP: 1.0000000000 19 --> 20 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 26 --> 24 OVERLAP: 1.0000000000 27 --> 26 OVERLAP: 1.0000000000 22 --> 27 OVERLAP: 1.0000000000 32 --> 31 OVERLAP: 1.0000000000 31 --> 32 OVERLAP: 1.0000000000 35 --> 34 OVERLAP: 1.0000000000 34 --> 35 OVERLAP: 1.0000000000 37 --> 36 OVERLAP: 1.0000000000 38 --> 37 OVERLAP: 1.0000000000 36 --> 38 OVERLAP: 1.0000000000 43 --> 42 OVERLAP: 1.0000000000 44 --> 43 OVERLAP: 1.0000000000 42 --> 44 OVERLAP: 1.0000000000 50 --> 49 OVERLAP: 1.0000000000 49 --> 50 OVERLAP: 1.0000000000 55 --> 54 OVERLAP: 1.0000000000 56 --> 55 OVERLAP: 1.0000000000 54 --> 56 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 60 --> 62 OVERLAP: 1.0000000000 67 --> 66 OVERLAP: 1.0000000000 68 --> 67 OVERLAP: 1.0000000000 66 --> 68 OVERLAP: 1.0000000000 74 --> 72 OVERLAP: 1.0000000000 72 --> 73 OVERLAP: 1.0000000000 73 --> 74 OVERLAP: 1.0000000000 SMOSEL: Reordered (electronic) vectors in fermion ircop 2 --------------------------------------------------------- 3 --> 2 OVERLAP: 1.0000000000 2 --> 3 OVERLAP: 1.0000000000 6 --> 5 OVERLAP: 1.0000000000 5 --> 6 OVERLAP: 1.0000000000 9 --> 8 OVERLAP: 1.0000000000 8 --> 9 OVERLAP: 1.0000000000 12 --> 11 OVERLAP: 1.0000000000 13 --> 12 OVERLAP: 1.0000000000 11 --> 13 OVERLAP: 1.0000000000 17 --> 14 OVERLAP: 1.0000000000 16 --> 15 OVERLAP: 1.0000000000 19 --> 16 OVERLAP: 1.0000000000 18 --> 17 OVERLAP: 1.0000000000 14 --> 18 OVERLAP: 1.0000000000 15 --> 19 OVERLAP: 1.0000000000 25 --> 21 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 28 --> 23 OVERLAP: 1.0000000000 26 --> 24 OVERLAP: 1.0000000000 27 --> 25 OVERLAP: 1.0000000000 32 --> 26 OVERLAP: 1.0000000000 29 --> 27 OVERLAP: 1.0000000000 31 --> 28 OVERLAP: 1.0000000000 30 --> 29 OVERLAP: 1.0000000000 23 --> 30 OVERLAP: 1.0000000000 21 --> 31 OVERLAP: 1.0000000000 22 --> 32 OVERLAP: 1.0000000000 34 --> 33 OVERLAP: 1.0000000000 35 --> 34 OVERLAP: 1.0000000000 33 --> 35 OVERLAP: 1.0000000000 39 --> 36 OVERLAP: 1.0000000000 38 --> 37 OVERLAP: 1.0000000000 36 --> 38 OVERLAP: 1.0000000000 37 --> 39 OVERLAP: 1.0000000000 42 --> 41 OVERLAP: 1.0000000000 41 --> 42 OVERLAP: 1.0000000000 45 --> 43 OVERLAP: 1.0000000000 43 --> 44 OVERLAP: 1.0000000000 44 --> 45 OVERLAP: 1.0000000000 48 --> 46 OVERLAP: 1.0000000000 46 --> 47 OVERLAP: 1.0000000000 49 --> 48 OVERLAP: 1.0000000000 47 --> 49 OVERLAP: 1.0000000000 52 --> 51 OVERLAP: 1.0000000000 51 --> 52 OVERLAP: 1.0000000000 55 --> 53 OVERLAP: 1.0000000000 53 --> 55 OVERLAP: 1.0000000000 58 --> 57 OVERLAP: 1.0000000000 59 --> 58 OVERLAP: 1.0000000000 57 --> 59 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 61 --> 62 OVERLAP: 1.0000000000 69 --> 68 OVERLAP: 1.0000000000 68 --> 69 OVERLAP: 1.0000000000 72 --> 71 OVERLAP: 1.0000000000 71 --> 72 OVERLAP: 1.0000000000 75 --> 73 OVERLAP: 1.0000000000 73 --> 75 OVERLAP: 1.0000000000 79 --> 78 OVERLAP: 1.0000000000 78 --> 79 OVERLAP: 1.0000000000 81 --> 80 OVERLAP: 1.0000000000 82 --> 81 OVERLAP: 1.0000000000 80 --> 82 OVERLAP: 1.0000000000 84 --> 83 OVERLAP: 1.0000000000 85 --> 84 OVERLAP: 1.0000000000 83 --> 85 OVERLAP: 1.0000000000 91 --> 90 OVERLAP: 1.0000000000 92 --> 91 OVERLAP: 1.0000000000 90 --> 92 OVERLAP: 1.0000000000 94 --> 93 OVERLAP: 1.0000000000 95 --> 94 OVERLAP: 1.0000000000 96 --> 95 OVERLAP: 1.0000000000 93 --> 96 OVERLAP: 1.0000000000 102 --> 101 OVERLAP: 1.0000000000 101 --> 102 OVERLAP: 1.0000000000 105 --> 104 OVERLAP: 1.0000000000 104 --> 105 OVERLAP: 1.0000000000 >>> Total wall time: 0.00000000s >>> Total CPU time :16.39450800s ########## END ITERATION NO. 43 ########## Thu Aug 21 17:30:54 2014 It. 43 -16149.95040342 -1.82D-11 -1.06D-08 3.19D-09 DAMP 25% 16.39450800s LL Thu Aug 21 ########## START ITERATION NO. 44 ########## Thu Aug 21 17:30:56 2014 44 *** Differential density matrix. DCOVLP = 1.0000 44 *** Differential density matrix. DVOVLP( 1) = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 30.41% 63.29% 4.69% 13.67% 13.82592773s SMOSEL: Reordered (electronic) vectors in fermion ircop 1 --------------------------------------------------------- 5 --> 4 OVERLAP: 1.0000000000 4 --> 5 OVERLAP: 1.0000000000 8 --> 7 OVERLAP: 1.0000000000 7 --> 8 OVERLAP: 1.0000000000 14 --> 13 OVERLAP: 1.0000000000 13 --> 14 OVERLAP: 1.0000000000 17 --> 16 OVERLAP: 1.0000000000 16 --> 17 OVERLAP: 1.0000000000 19 --> 18 OVERLAP: 1.0000000000 18 --> 19 OVERLAP: 1.0000000000 23 --> 22 OVERLAP: 1.0000000000 24 --> 23 OVERLAP: 1.0000000000 25 --> 24 OVERLAP: 1.0000000000 26 --> 25 OVERLAP: 1.0000000000 27 --> 26 OVERLAP: 1.0000000000 22 --> 27 OVERLAP: 1.0000000000 30 --> 29 OVERLAP: 1.0000000000 29 --> 30 OVERLAP: 1.0000000000 32 --> 31 OVERLAP: 1.0000000000 31 --> 32 OVERLAP: 1.0000000000 35 --> 34 OVERLAP: 1.0000000000 34 --> 35 OVERLAP: 1.0000000000 38 --> 37 OVERLAP: 1.0000000000 37 --> 38 OVERLAP: 1.0000000000 43 --> 42 OVERLAP: 1.0000000000 44 --> 43 OVERLAP: 1.0000000000 42 --> 44 OVERLAP: 1.0000000000 50 --> 49 OVERLAP: 1.0000000000 49 --> 50 OVERLAP: 1.0000000000 55 --> 54 OVERLAP: 1.0000000000 56 --> 55 OVERLAP: 1.0000000000 54 --> 56 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 60 --> 62 OVERLAP: 1.0000000000 67 --> 66 OVERLAP: 1.0000000000 68 --> 67 OVERLAP: 1.0000000000 66 --> 68 OVERLAP: 1.0000000000 74 --> 72 OVERLAP: 1.0000000000 72 --> 73 OVERLAP: 1.0000000000 73 --> 74 OVERLAP: 1.0000000000 SMOSEL: Reordered (electronic) vectors in fermion ircop 2 --------------------------------------------------------- 3 --> 2 OVERLAP: 1.0000000000 2 --> 3 OVERLAP: 1.0000000000 6 --> 5 OVERLAP: 1.0000000000 5 --> 6 OVERLAP: 1.0000000000 9 --> 8 OVERLAP: 1.0000000000 8 --> 9 OVERLAP: 1.0000000000 12 --> 11 OVERLAP: 1.0000000000 13 --> 12 OVERLAP: 1.0000000000 11 --> 13 OVERLAP: 1.0000000000 17 --> 14 OVERLAP: 1.0000000000 16 --> 15 OVERLAP: 1.0000000000 19 --> 16 OVERLAP: 1.0000000000 18 --> 17 OVERLAP: 1.0000000000 15 --> 18 OVERLAP: 1.0000000000 14 --> 19 OVERLAP: 1.0000000000 25 --> 21 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 28 --> 23 OVERLAP: 1.0000000000 26 --> 24 OVERLAP: 1.0000000000 27 --> 25 OVERLAP: 1.0000000000 32 --> 26 OVERLAP: 1.0000000000 29 --> 27 OVERLAP: 1.0000000000 31 --> 28 OVERLAP: 1.0000000000 30 --> 29 OVERLAP: 1.0000000000 23 --> 30 OVERLAP: 1.0000000000 21 --> 31 OVERLAP: 1.0000000000 22 --> 32 OVERLAP: 1.0000000000 34 --> 33 OVERLAP: 1.0000000000 35 --> 34 OVERLAP: 1.0000000000 33 --> 35 OVERLAP: 1.0000000000 38 --> 36 OVERLAP: 1.0000000000 39 --> 37 OVERLAP: 1.0000000000 36 --> 38 OVERLAP: 1.0000000000 37 --> 39 OVERLAP: 1.0000000000 45 --> 43 OVERLAP: 1.0000000000 43 --> 44 OVERLAP: 1.0000000000 44 --> 45 OVERLAP: 1.0000000000 48 --> 46 OVERLAP: 1.0000000000 46 --> 47 OVERLAP: 1.0000000000 49 --> 48 OVERLAP: 1.0000000000 47 --> 49 OVERLAP: 1.0000000000 52 --> 51 OVERLAP: 1.0000000000 51 --> 52 OVERLAP: 1.0000000000 55 --> 53 OVERLAP: 1.0000000000 53 --> 55 OVERLAP: 1.0000000000 58 --> 57 OVERLAP: 1.0000000000 59 --> 58 OVERLAP: 1.0000000000 57 --> 59 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 61 --> 62 OVERLAP: 1.0000000000 65 --> 64 OVERLAP: 1.0000000000 64 --> 65 OVERLAP: 1.0000000000 69 --> 68 OVERLAP: 1.0000000000 68 --> 69 OVERLAP: 1.0000000000 72 --> 71 OVERLAP: 1.0000000000 71 --> 72 OVERLAP: 1.0000000000 75 --> 73 OVERLAP: 1.0000000000 73 --> 75 OVERLAP: 1.0000000000 79 --> 78 OVERLAP: 1.0000000000 78 --> 79 OVERLAP: 1.0000000000 81 --> 80 OVERLAP: 1.0000000000 82 --> 81 OVERLAP: 1.0000000000 80 --> 82 OVERLAP: 1.0000000000 84 --> 83 OVERLAP: 1.0000000000 85 --> 84 OVERLAP: 1.0000000000 83 --> 85 OVERLAP: 1.0000000000 91 --> 90 OVERLAP: 1.0000000000 92 --> 91 OVERLAP: 1.0000000000 90 --> 92 OVERLAP: 1.0000000000 94 --> 93 OVERLAP: 1.0000000000 95 --> 94 OVERLAP: 1.0000000000 96 --> 95 OVERLAP: 1.0000000000 93 --> 96 OVERLAP: 1.0000000000 102 --> 101 OVERLAP: 1.0000000000 101 --> 102 OVERLAP: 1.0000000000 105 --> 104 OVERLAP: 1.0000000000 104 --> 105 OVERLAP: 1.0000000000 >>> Total wall time: 0.00000000s >>> Total CPU time :15.27267800s ########## END ITERATION NO. 44 ########## Thu Aug 21 17:30:56 2014 It. 44 -16149.95040342 2.91D-11 -1.09D-08 3.00D-09 DAMP 25% 15.27267800s LL Thu Aug 21 ########## START ITERATION NO. 45 ########## Thu Aug 21 17:30:57 2014 45 *** Differential density matrix. DCOVLP = 1.0000 45 *** Differential density matrix. DVOVLP( 1) = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 30.93% 63.87% 4.57% 13.21% 15.52166748s DIIS aborted because of the last two iterations the lowest energy has the largest gradient and DIIS minimizes gradient !!! SMOSEL: Reordered (electronic) vectors in fermion ircop 1 --------------------------------------------------------- 8 --> 7 OVERLAP: 1.0000000000 7 --> 8 OVERLAP: 1.0000000000 17 --> 16 OVERLAP: 1.0000000000 16 --> 17 OVERLAP: 1.0000000000 20 --> 18 OVERLAP: 1.0000000000 18 --> 19 OVERLAP: 1.0000000000 19 --> 20 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 26 --> 24 OVERLAP: 1.0000000000 27 --> 26 OVERLAP: 1.0000000000 22 --> 27 OVERLAP: 1.0000000000 32 --> 31 OVERLAP: 1.0000000000 31 --> 32 OVERLAP: 1.0000000000 35 --> 34 OVERLAP: 1.0000000000 34 --> 35 OVERLAP: 1.0000000000 37 --> 36 OVERLAP: 1.0000000000 38 --> 37 OVERLAP: 1.0000000000 36 --> 38 OVERLAP: 1.0000000000 43 --> 42 OVERLAP: 1.0000000000 44 --> 43 OVERLAP: 1.0000000000 42 --> 44 OVERLAP: 1.0000000000 50 --> 49 OVERLAP: 1.0000000000 49 --> 50 OVERLAP: 1.0000000000 55 --> 54 OVERLAP: 1.0000000000 56 --> 55 OVERLAP: 1.0000000000 54 --> 56 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 60 --> 62 OVERLAP: 1.0000000000 67 --> 66 OVERLAP: 1.0000000000 68 --> 67 OVERLAP: 1.0000000000 66 --> 68 OVERLAP: 1.0000000000 73 --> 72 OVERLAP: 1.0000000000 72 --> 73 OVERLAP: 1.0000000000 SMOSEL: Reordered (electronic) vectors in fermion ircop 2 --------------------------------------------------------- 3 --> 2 OVERLAP: 1.0000000000 2 --> 3 OVERLAP: 1.0000000000 6 --> 5 OVERLAP: 1.0000000000 5 --> 6 OVERLAP: 1.0000000000 12 --> 11 OVERLAP: 1.0000000000 13 --> 12 OVERLAP: 1.0000000000 11 --> 13 OVERLAP: 1.0000000000 18 --> 14 OVERLAP: 1.0000000000 16 --> 15 OVERLAP: 1.0000000000 17 --> 16 OVERLAP: 1.0000000000 19 --> 17 OVERLAP: 1.0000000000 15 --> 18 OVERLAP: 1.0000000000 14 --> 19 OVERLAP: 1.0000000000 25 --> 21 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 28 --> 23 OVERLAP: 1.0000000000 26 --> 24 OVERLAP: 1.0000000000 27 --> 25 OVERLAP: 1.0000000000 32 --> 26 OVERLAP: 1.0000000000 29 --> 27 OVERLAP: 1.0000000000 31 --> 28 OVERLAP: 1.0000000000 30 --> 29 OVERLAP: 1.0000000000 23 --> 30 OVERLAP: 1.0000000000 21 --> 31 OVERLAP: 1.0000000000 22 --> 32 OVERLAP: 1.0000000000 34 --> 33 OVERLAP: 1.0000000000 35 --> 34 OVERLAP: 1.0000000000 33 --> 35 OVERLAP: 1.0000000000 39 --> 36 OVERLAP: 1.0000000000 38 --> 37 OVERLAP: 1.0000000000 36 --> 38 OVERLAP: 1.0000000000 37 --> 39 OVERLAP: 1.0000000000 45 --> 43 OVERLAP: 1.0000000000 43 --> 44 OVERLAP: 1.0000000000 44 --> 45 OVERLAP: 1.0000000000 48 --> 46 OVERLAP: 1.0000000000 46 --> 47 OVERLAP: 1.0000000000 49 --> 48 OVERLAP: 1.0000000000 47 --> 49 OVERLAP: 1.0000000000 52 --> 51 OVERLAP: 1.0000000000 51 --> 52 OVERLAP: 1.0000000000 55 --> 53 OVERLAP: 1.0000000000 53 --> 55 OVERLAP: 1.0000000000 58 --> 57 OVERLAP: 1.0000000000 59 --> 58 OVERLAP: 1.0000000000 57 --> 59 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 61 --> 62 OVERLAP: 1.0000000000 65 --> 64 OVERLAP: 1.0000000000 64 --> 65 OVERLAP: 1.0000000000 69 --> 68 OVERLAP: 1.0000000000 68 --> 69 OVERLAP: 1.0000000000 72 --> 71 OVERLAP: 1.0000000000 71 --> 72 OVERLAP: 1.0000000000 75 --> 73 OVERLAP: 1.0000000000 73 --> 75 OVERLAP: 1.0000000000 79 --> 78 OVERLAP: 1.0000000000 78 --> 79 OVERLAP: 1.0000000000 81 --> 80 OVERLAP: 1.0000000000 82 --> 81 OVERLAP: 1.0000000000 80 --> 82 OVERLAP: 1.0000000000 85 --> 83 OVERLAP: 1.0000000000 83 --> 85 OVERLAP: 1.0000000000 92 --> 91 OVERLAP: 1.0000000000 91 --> 92 OVERLAP: 1.0000000000 95 --> 94 OVERLAP: 1.0000000000 96 --> 95 OVERLAP: 1.0000000000 94 --> 96 OVERLAP: 1.0000000000 102 --> 101 OVERLAP: 1.0000000000 101 --> 102 OVERLAP: 1.0000000000 105 --> 104 OVERLAP: 1.0000000000 104 --> 105 OVERLAP: 1.0000000000 >>> Total wall time: 0.00000000s >>> Total CPU time :16.92542800s ########## END ITERATION NO. 45 ########## Thu Aug 21 17:30:57 2014 It. 45 -16149.95040342 -2.00D-11 -1.89D-08 2.58D-09 DAMP 25% 16.92542800s LL Thu Aug 21 ########## START ITERATION NO. 46 ########## Thu Aug 21 17:30:59 2014 46 *** Differential density matrix. DCOVLP = 1.0000 46 *** Differential density matrix. DVOVLP( 1) = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 30.06% 64.20% 4.36% 12.89% 15.66162109s SMOSEL: Reordered (electronic) vectors in fermion ircop 1 --------------------------------------------------------- 8 --> 7 OVERLAP: 1.0000000000 7 --> 8 OVERLAP: 1.0000000000 11 --> 10 OVERLAP: 1.0000000000 10 --> 11 OVERLAP: 1.0000000000 17 --> 16 OVERLAP: 1.0000000000 16 --> 17 OVERLAP: 1.0000000000 20 --> 18 OVERLAP: 1.0000000000 18 --> 19 OVERLAP: 1.0000000000 19 --> 20 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 26 --> 24 OVERLAP: 1.0000000000 27 --> 26 OVERLAP: 1.0000000000 22 --> 27 OVERLAP: 1.0000000000 32 --> 31 OVERLAP: 1.0000000000 31 --> 32 OVERLAP: 1.0000000000 35 --> 34 OVERLAP: 1.0000000000 34 --> 35 OVERLAP: 1.0000000000 38 --> 37 OVERLAP: 1.0000000000 37 --> 38 OVERLAP: 1.0000000000 43 --> 42 OVERLAP: 1.0000000000 44 --> 43 OVERLAP: 1.0000000000 42 --> 44 OVERLAP: 1.0000000000 50 --> 49 OVERLAP: 1.0000000000 49 --> 50 OVERLAP: 1.0000000000 55 --> 54 OVERLAP: 1.0000000000 56 --> 55 OVERLAP: 1.0000000000 54 --> 56 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 60 --> 62 OVERLAP: 1.0000000000 67 --> 66 OVERLAP: 1.0000000000 68 --> 67 OVERLAP: 1.0000000000 66 --> 68 OVERLAP: 1.0000000000 74 --> 72 OVERLAP: 1.0000000000 72 --> 73 OVERLAP: 1.0000000000 73 --> 74 OVERLAP: 1.0000000000 SMOSEL: Reordered (electronic) vectors in fermion ircop 2 --------------------------------------------------------- 3 --> 2 OVERLAP: 1.0000000000 2 --> 3 OVERLAP: 1.0000000000 6 --> 5 OVERLAP: 1.0000000000 5 --> 6 OVERLAP: 1.0000000000 9 --> 8 OVERLAP: 1.0000000000 8 --> 9 OVERLAP: 1.0000000000 13 --> 11 OVERLAP: 1.0000000000 11 --> 13 OVERLAP: 1.0000000000 17 --> 14 OVERLAP: 1.0000000000 16 --> 15 OVERLAP: 1.0000000000 18 --> 16 OVERLAP: 1.0000000000 19 --> 17 OVERLAP: 1.0000000000 15 --> 18 OVERLAP: 1.0000000000 14 --> 19 OVERLAP: 1.0000000000 25 --> 21 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 28 --> 23 OVERLAP: 1.0000000000 26 --> 24 OVERLAP: 1.0000000000 27 --> 25 OVERLAP: 1.0000000000 32 --> 26 OVERLAP: 1.0000000000 29 --> 27 OVERLAP: 1.0000000000 30 --> 28 OVERLAP: 1.0000000000 31 --> 29 OVERLAP: 1.0000000000 23 --> 30 OVERLAP: 1.0000000000 21 --> 31 OVERLAP: 1.0000000000 22 --> 32 OVERLAP: 1.0000000000 34 --> 33 OVERLAP: 1.0000000000 35 --> 34 OVERLAP: 1.0000000000 33 --> 35 OVERLAP: 1.0000000000 38 --> 36 OVERLAP: 1.0000000000 39 --> 37 OVERLAP: 1.0000000000 36 --> 38 OVERLAP: 1.0000000000 37 --> 39 OVERLAP: 1.0000000000 42 --> 41 OVERLAP: 1.0000000000 41 --> 42 OVERLAP: 1.0000000000 44 --> 43 OVERLAP: 1.0000000000 43 --> 44 OVERLAP: 1.0000000000 48 --> 46 OVERLAP: 1.0000000000 46 --> 47 OVERLAP: 1.0000000000 49 --> 48 OVERLAP: 1.0000000000 47 --> 49 OVERLAP: 1.0000000000 55 --> 53 OVERLAP: 1.0000000000 53 --> 55 OVERLAP: 1.0000000000 58 --> 57 OVERLAP: 1.0000000000 59 --> 58 OVERLAP: 1.0000000000 57 --> 59 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 61 --> 62 OVERLAP: 1.0000000000 65 --> 64 OVERLAP: 1.0000000000 64 --> 65 OVERLAP: 1.0000000000 69 --> 68 OVERLAP: 1.0000000000 68 --> 69 OVERLAP: 1.0000000000 72 --> 71 OVERLAP: 1.0000000000 71 --> 72 OVERLAP: 1.0000000000 75 --> 73 OVERLAP: 1.0000000000 73 --> 75 OVERLAP: 1.0000000000 79 --> 78 OVERLAP: 1.0000000000 78 --> 79 OVERLAP: 1.0000000000 81 --> 80 OVERLAP: 1.0000000000 82 --> 81 OVERLAP: 1.0000000000 80 --> 82 OVERLAP: 1.0000000000 84 --> 83 OVERLAP: 1.0000000000 85 --> 84 OVERLAP: 1.0000000000 83 --> 85 OVERLAP: 1.0000000000 92 --> 91 OVERLAP: 1.0000000000 91 --> 92 OVERLAP: 1.0000000000 94 --> 93 OVERLAP: 1.0000000000 95 --> 94 OVERLAP: 1.0000000000 96 --> 95 OVERLAP: 1.0000000000 93 --> 96 OVERLAP: 1.0000000000 102 --> 101 OVERLAP: 1.0000000000 101 --> 102 OVERLAP: 1.0000000000 105 --> 104 OVERLAP: 1.0000000000 104 --> 105 OVERLAP: 1.0000000000 >>> Total wall time: 0.00000000s >>> Total CPU time :17.10640000s ########## END ITERATION NO. 46 ########## Thu Aug 21 17:30:59 2014 It. 46 -16149.95040342 6.73D-11 1.75D-08 2.75D-09 DAMP 25% 17.10640000s LL Thu Aug 21 ########## START ITERATION NO. 47 ########## Thu Aug 21 17:31:00 2014 47 *** Differential density matrix. DCOVLP = 1.0000 47 *** Differential density matrix. DVOVLP( 1) = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 30.90% 63.55% 4.88% 13.46% 14.70574951s SMOSEL: Reordered (electronic) vectors in fermion ircop 1 --------------------------------------------------------- 5 --> 4 OVERLAP: 1.0000000000 4 --> 5 OVERLAP: 1.0000000000 8 --> 7 OVERLAP: 1.0000000000 7 --> 8 OVERLAP: 1.0000000000 11 --> 10 OVERLAP: 1.0000000000 10 --> 11 OVERLAP: 1.0000000000 19 --> 18 OVERLAP: 1.0000000000 18 --> 19 OVERLAP: 1.0000000000 23 --> 22 OVERLAP: 1.0000000000 24 --> 23 OVERLAP: 1.0000000000 25 --> 24 OVERLAP: 1.0000000000 26 --> 25 OVERLAP: 1.0000000000 27 --> 26 OVERLAP: 1.0000000000 22 --> 27 OVERLAP: 1.0000000000 32 --> 31 OVERLAP: 1.0000000000 31 --> 32 OVERLAP: 1.0000000000 35 --> 34 OVERLAP: 1.0000000000 34 --> 35 OVERLAP: 1.0000000000 38 --> 37 OVERLAP: 1.0000000000 37 --> 38 OVERLAP: 1.0000000000 43 --> 42 OVERLAP: 1.0000000000 44 --> 43 OVERLAP: 1.0000000000 42 --> 44 OVERLAP: 1.0000000000 50 --> 49 OVERLAP: 1.0000000000 49 --> 50 OVERLAP: 1.0000000000 55 --> 54 OVERLAP: 1.0000000000 56 --> 55 OVERLAP: 1.0000000000 54 --> 56 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 60 --> 62 OVERLAP: 1.0000000000 67 --> 66 OVERLAP: 1.0000000000 68 --> 67 OVERLAP: 1.0000000000 66 --> 68 OVERLAP: 1.0000000000 71 --> 70 OVERLAP: 1.0000000000 70 --> 71 OVERLAP: 1.0000000000 73 --> 72 OVERLAP: 1.0000000000 72 --> 73 OVERLAP: 1.0000000000 SMOSEL: Reordered (electronic) vectors in fermion ircop 2 --------------------------------------------------------- 3 --> 2 OVERLAP: 1.0000000000 2 --> 3 OVERLAP: 1.0000000000 6 --> 5 OVERLAP: 1.0000000000 5 --> 6 OVERLAP: 1.0000000000 9 --> 8 OVERLAP: 1.0000000000 8 --> 9 OVERLAP: 1.0000000000 13 --> 11 OVERLAP: 1.0000000000 11 --> 13 OVERLAP: 1.0000000000 17 --> 14 OVERLAP: 1.0000000000 16 --> 15 OVERLAP: 1.0000000000 18 --> 16 OVERLAP: 1.0000000000 19 --> 17 OVERLAP: 1.0000000000 14 --> 18 OVERLAP: 1.0000000000 15 --> 19 OVERLAP: 1.0000000000 24 --> 21 OVERLAP: 1.0000000000 25 --> 22 OVERLAP: 1.0000000000 28 --> 23 OVERLAP: 1.0000000000 26 --> 24 OVERLAP: 1.0000000000 27 --> 25 OVERLAP: 1.0000000000 32 --> 26 OVERLAP: 1.0000000000 29 --> 27 OVERLAP: 1.0000000000 31 --> 28 OVERLAP: 1.0000000000 30 --> 29 OVERLAP: 1.0000000000 23 --> 30 OVERLAP: 1.0000000000 21 --> 31 OVERLAP: 1.0000000000 22 --> 32 OVERLAP: 1.0000000000 34 --> 33 OVERLAP: 1.0000000000 35 --> 34 OVERLAP: 1.0000000000 33 --> 35 OVERLAP: 1.0000000000 39 --> 36 OVERLAP: 1.0000000000 38 --> 37 OVERLAP: 1.0000000000 36 --> 38 OVERLAP: 1.0000000000 37 --> 39 OVERLAP: 1.0000000000 45 --> 43 OVERLAP: 1.0000000000 43 --> 44 OVERLAP: 1.0000000000 44 --> 45 OVERLAP: 1.0000000000 48 --> 46 OVERLAP: 1.0000000000 46 --> 47 OVERLAP: 1.0000000000 49 --> 48 OVERLAP: 1.0000000000 47 --> 49 OVERLAP: 1.0000000000 52 --> 51 OVERLAP: 1.0000000000 51 --> 52 OVERLAP: 1.0000000000 55 --> 53 OVERLAP: 1.0000000000 53 --> 55 OVERLAP: 1.0000000000 58 --> 57 OVERLAP: 1.0000000000 59 --> 58 OVERLAP: 1.0000000000 57 --> 59 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 61 --> 62 OVERLAP: 1.0000000000 65 --> 64 OVERLAP: 1.0000000000 64 --> 65 OVERLAP: 1.0000000000 69 --> 68 OVERLAP: 1.0000000000 68 --> 69 OVERLAP: 1.0000000000 72 --> 71 OVERLAP: 1.0000000000 71 --> 72 OVERLAP: 1.0000000000 75 --> 73 OVERLAP: 1.0000000000 73 --> 75 OVERLAP: 1.0000000000 79 --> 78 OVERLAP: 1.0000000000 78 --> 79 OVERLAP: 1.0000000000 81 --> 80 OVERLAP: 1.0000000000 82 --> 81 OVERLAP: 1.0000000000 80 --> 82 OVERLAP: 1.0000000000 84 --> 83 OVERLAP: 1.0000000000 85 --> 84 OVERLAP: 1.0000000000 83 --> 85 OVERLAP: 1.0000000000 92 --> 91 OVERLAP: 1.0000000000 91 --> 92 OVERLAP: 1.0000000000 95 --> 94 OVERLAP: 1.0000000000 96 --> 95 OVERLAP: 1.0000000000 94 --> 96 OVERLAP: 1.0000000000 102 --> 101 OVERLAP: 1.0000000000 101 --> 102 OVERLAP: 1.0000000000 105 --> 104 OVERLAP: 1.0000000000 104 --> 105 OVERLAP: 1.0000000000 >>> Total wall time: 0.00000000s >>> Total CPU time :16.18453900s ########## END ITERATION NO. 47 ########## Thu Aug 21 17:31:00 2014 It. 47 -16149.95040342 1.09D-11 -2.13D-08 2.46D-09 DAMP 25% 16.18453900s LL Thu Aug 21 ########## START ITERATION NO. 48 ########## Thu Aug 21 17:31:02 2014 48 *** Differential density matrix. DCOVLP = 1.0000 48 *** Differential density matrix. DVOVLP( 1) = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 30.71% 64.03% 5.16% 14.01% 16.41949463s SMOSEL: Reordered (electronic) vectors in fermion ircop 1 --------------------------------------------------------- 7 --> 6 OVERLAP: 1.0000000000 6 --> 7 OVERLAP: 1.0000000000 11 --> 10 OVERLAP: 1.0000000000 10 --> 11 OVERLAP: 1.0000000000 17 --> 16 OVERLAP: 1.0000000000 16 --> 17 OVERLAP: 1.0000000000 20 --> 18 OVERLAP: 1.0000000000 18 --> 19 OVERLAP: 1.0000000000 19 --> 20 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 26 --> 24 OVERLAP: 1.0000000000 27 --> 26 OVERLAP: 1.0000000000 22 --> 27 OVERLAP: 1.0000000000 32 --> 31 OVERLAP: 1.0000000000 31 --> 32 OVERLAP: 1.0000000000 35 --> 34 OVERLAP: 1.0000000000 34 --> 35 OVERLAP: 1.0000000000 38 --> 37 OVERLAP: 1.0000000000 37 --> 38 OVERLAP: 1.0000000000 43 --> 42 OVERLAP: 1.0000000000 44 --> 43 OVERLAP: 1.0000000000 42 --> 44 OVERLAP: 1.0000000000 50 --> 49 OVERLAP: 1.0000000000 49 --> 50 OVERLAP: 1.0000000000 56 --> 55 OVERLAP: 1.0000000000 55 --> 56 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 60 --> 62 OVERLAP: 1.0000000000 67 --> 66 OVERLAP: 1.0000000000 68 --> 67 OVERLAP: 1.0000000000 66 --> 68 OVERLAP: 1.0000000000 73 --> 72 OVERLAP: 1.0000000000 72 --> 73 OVERLAP: 1.0000000000 SMOSEL: Reordered (electronic) vectors in fermion ircop 2 --------------------------------------------------------- 3 --> 2 OVERLAP: 1.0000000000 2 --> 3 OVERLAP: 1.0000000000 6 --> 5 OVERLAP: 1.0000000000 5 --> 6 OVERLAP: 1.0000000000 9 --> 8 OVERLAP: 1.0000000000 8 --> 9 OVERLAP: 1.0000000000 13 --> 11 OVERLAP: 1.0000000000 11 --> 13 OVERLAP: 1.0000000000 17 --> 14 OVERLAP: 1.0000000000 16 --> 15 OVERLAP: 1.0000000000 19 --> 16 OVERLAP: 1.0000000000 18 --> 17 OVERLAP: 1.0000000000 14 --> 18 OVERLAP: 1.0000000000 15 --> 19 OVERLAP: 1.0000000000 25 --> 21 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 28 --> 23 OVERLAP: 1.0000000000 26 --> 24 OVERLAP: 1.0000000000 27 --> 25 OVERLAP: 1.0000000000 32 --> 26 OVERLAP: 1.0000000000 29 --> 27 OVERLAP: 1.0000000000 31 --> 28 OVERLAP: 1.0000000000 30 --> 29 OVERLAP: 1.0000000000 23 --> 30 OVERLAP: 1.0000000000 21 --> 31 OVERLAP: 1.0000000000 22 --> 32 OVERLAP: 1.0000000000 34 --> 33 OVERLAP: 1.0000000000 35 --> 34 OVERLAP: 1.0000000000 33 --> 35 OVERLAP: 1.0000000000 38 --> 36 OVERLAP: 1.0000000000 39 --> 37 OVERLAP: 1.0000000000 36 --> 38 OVERLAP: 1.0000000000 37 --> 39 OVERLAP: 1.0000000000 45 --> 43 OVERLAP: 1.0000000000 43 --> 44 OVERLAP: 1.0000000000 44 --> 45 OVERLAP: 1.0000000000 48 --> 46 OVERLAP: 1.0000000000 46 --> 47 OVERLAP: 1.0000000000 49 --> 48 OVERLAP: 1.0000000000 47 --> 49 OVERLAP: 1.0000000000 55 --> 53 OVERLAP: 1.0000000000 53 --> 55 OVERLAP: 1.0000000000 58 --> 57 OVERLAP: 1.0000000000 59 --> 58 OVERLAP: 1.0000000000 57 --> 59 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 61 --> 62 OVERLAP: 1.0000000000 65 --> 64 OVERLAP: 1.0000000000 64 --> 65 OVERLAP: 1.0000000000 69 --> 68 OVERLAP: 1.0000000000 68 --> 69 OVERLAP: 1.0000000000 72 --> 71 OVERLAP: 1.0000000000 71 --> 72 OVERLAP: 1.0000000000 75 --> 73 OVERLAP: 1.0000000000 73 --> 75 OVERLAP: 1.0000000000 79 --> 78 OVERLAP: 1.0000000000 78 --> 79 OVERLAP: 1.0000000000 81 --> 80 OVERLAP: 1.0000000000 82 --> 81 OVERLAP: 1.0000000000 80 --> 82 OVERLAP: 1.0000000000 84 --> 83 OVERLAP: 1.0000000000 85 --> 84 OVERLAP: 1.0000000000 83 --> 85 OVERLAP: 1.0000000000 92 --> 91 OVERLAP: 1.0000000000 91 --> 92 OVERLAP: 1.0000000000 95 --> 94 OVERLAP: 1.0000000000 96 --> 95 OVERLAP: 1.0000000000 94 --> 96 OVERLAP: 1.0000000000 102 --> 101 OVERLAP: 1.0000000000 101 --> 102 OVERLAP: 1.0000000000 105 --> 104 OVERLAP: 1.0000000000 104 --> 105 OVERLAP: 1.0000000000 >>> Total wall time: 0.00000000s >>> Total CPU time :17.88028200s ########## END ITERATION NO. 48 ########## Thu Aug 21 17:31:02 2014 It. 48 -16149.95040342 -4.55D-11 -1.06D-08 2.77D-09 DAMP 25% 17.88028200s LL Thu Aug 21 ########## START ITERATION NO. 49 ########## Thu Aug 21 17:31:04 2014 49 *** Differential density matrix. DCOVLP = 1.0000 49 *** Differential density matrix. DVOVLP( 1) = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 30.61% 64.05% 4.78% 13.36% 15.67260742s DIIS aborted because of the last two iterations the lowest energy has the largest gradient and DIIS minimizes gradient !!! SMOSEL: Reordered (electronic) vectors in fermion ircop 1 --------------------------------------------------------- 8 --> 7 OVERLAP: 1.0000000000 7 --> 8 OVERLAP: 1.0000000000 11 --> 10 OVERLAP: 1.0000000000 10 --> 11 OVERLAP: 1.0000000000 17 --> 16 OVERLAP: 1.0000000000 16 --> 17 OVERLAP: 1.0000000000 20 --> 18 OVERLAP: 1.0000000000 18 --> 19 OVERLAP: 1.0000000000 19 --> 20 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 26 --> 24 OVERLAP: 1.0000000000 27 --> 26 OVERLAP: 1.0000000000 22 --> 27 OVERLAP: 1.0000000000 32 --> 31 OVERLAP: 1.0000000000 31 --> 32 OVERLAP: 1.0000000000 35 --> 34 OVERLAP: 1.0000000000 34 --> 35 OVERLAP: 1.0000000000 38 --> 37 OVERLAP: 1.0000000000 37 --> 38 OVERLAP: 1.0000000000 44 --> 43 OVERLAP: 1.0000000000 43 --> 44 OVERLAP: 1.0000000000 50 --> 49 OVERLAP: 1.0000000000 49 --> 50 OVERLAP: 1.0000000000 55 --> 54 OVERLAP: 1.0000000000 56 --> 55 OVERLAP: 1.0000000000 54 --> 56 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 60 --> 62 OVERLAP: 1.0000000000 67 --> 66 OVERLAP: 1.0000000000 68 --> 67 OVERLAP: 1.0000000000 66 --> 68 OVERLAP: 1.0000000000 71 --> 70 OVERLAP: 1.0000000000 70 --> 71 OVERLAP: 1.0000000000 74 --> 72 OVERLAP: 1.0000000000 72 --> 73 OVERLAP: 1.0000000000 73 --> 74 OVERLAP: 1.0000000000 SMOSEL: Reordered (electronic) vectors in fermion ircop 2 --------------------------------------------------------- 3 --> 2 OVERLAP: 1.0000000000 2 --> 3 OVERLAP: 1.0000000000 6 --> 5 OVERLAP: 1.0000000000 5 --> 6 OVERLAP: 1.0000000000 12 --> 11 OVERLAP: 1.0000000000 13 --> 12 OVERLAP: 1.0000000000 11 --> 13 OVERLAP: 1.0000000000 17 --> 14 OVERLAP: 1.0000000000 16 --> 15 OVERLAP: 1.0000000000 19 --> 16 OVERLAP: 1.0000000000 18 --> 17 OVERLAP: 1.0000000000 14 --> 18 OVERLAP: 1.0000000000 15 --> 19 OVERLAP: 1.0000000000 25 --> 21 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 28 --> 23 OVERLAP: 1.0000000000 26 --> 24 OVERLAP: 1.0000000000 27 --> 25 OVERLAP: 1.0000000000 32 --> 26 OVERLAP: 1.0000000000 30 --> 27 OVERLAP: 1.0000000000 31 --> 28 OVERLAP: 1.0000000000 23 --> 30 OVERLAP: 1.0000000000 21 --> 31 OVERLAP: 1.0000000000 22 --> 32 OVERLAP: 1.0000000000 34 --> 33 OVERLAP: 1.0000000000 35 --> 34 OVERLAP: 1.0000000000 33 --> 35 OVERLAP: 1.0000000000 38 --> 36 OVERLAP: 1.0000000000 39 --> 37 OVERLAP: 1.0000000000 36 --> 38 OVERLAP: 1.0000000000 37 --> 39 OVERLAP: 1.0000000000 42 --> 41 OVERLAP: 1.0000000000 41 --> 42 OVERLAP: 1.0000000000 45 --> 43 OVERLAP: 1.0000000000 43 --> 44 OVERLAP: 1.0000000000 44 --> 45 OVERLAP: 1.0000000000 48 --> 46 OVERLAP: 1.0000000000 46 --> 47 OVERLAP: 1.0000000000 49 --> 48 OVERLAP: 1.0000000000 47 --> 49 OVERLAP: 1.0000000000 55 --> 53 OVERLAP: 1.0000000000 53 --> 55 OVERLAP: 1.0000000000 58 --> 57 OVERLAP: 1.0000000000 59 --> 58 OVERLAP: 1.0000000000 57 --> 59 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 61 --> 62 OVERLAP: 1.0000000000 65 --> 64 OVERLAP: 1.0000000000 64 --> 65 OVERLAP: 1.0000000000 69 --> 68 OVERLAP: 1.0000000000 68 --> 69 OVERLAP: 1.0000000000 72 --> 71 OVERLAP: 1.0000000000 71 --> 72 OVERLAP: 1.0000000000 75 --> 73 OVERLAP: 1.0000000000 73 --> 75 OVERLAP: 1.0000000000 79 --> 78 OVERLAP: 1.0000000000 78 --> 79 OVERLAP: 1.0000000000 82 --> 80 OVERLAP: 1.0000000000 80 --> 82 OVERLAP: 1.0000000000 84 --> 83 OVERLAP: 1.0000000000 85 --> 84 OVERLAP: 1.0000000000 83 --> 85 OVERLAP: 1.0000000000 91 --> 90 OVERLAP: 1.0000000000 92 --> 91 OVERLAP: 1.0000000000 90 --> 92 OVERLAP: 1.0000000000 94 --> 93 OVERLAP: 1.0000000000 95 --> 94 OVERLAP: 1.0000000000 96 --> 95 OVERLAP: 1.0000000000 93 --> 96 OVERLAP: 1.0000000000 102 --> 101 OVERLAP: 1.0000000000 101 --> 102 OVERLAP: 1.0000000000 105 --> 104 OVERLAP: 1.0000000000 104 --> 105 OVERLAP: 1.0000000000 >>> Total wall time: 0.00000000s >>> Total CPU time :17.09840100s ########## END ITERATION NO. 49 ########## Thu Aug 21 17:31:04 2014 It. 49 -16149.95040342 5.28D-11 -1.22D-08 2.76D-09 DAMP 25% 17.09840100s LL Thu Aug 21 ########## START ITERATION NO. 50 ########## Thu Aug 21 17:31:05 2014 50 *** Differential density matrix. DCOVLP = 1.0000 50 *** Differential density matrix. DVOVLP( 1) = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 30.54% 64.07% 5.00% 13.78% 13.44799805s SMOSEL: Reordered (electronic) vectors in fermion ircop 1 --------------------------------------------------------- 11 --> 10 OVERLAP: 1.0000000000 10 --> 11 OVERLAP: 1.0000000000 17 --> 16 OVERLAP: 1.0000000000 16 --> 17 OVERLAP: 1.0000000000 20 --> 18 OVERLAP: 1.0000000000 18 --> 19 OVERLAP: 1.0000000000 19 --> 20 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 26 --> 24 OVERLAP: 1.0000000000 27 --> 26 OVERLAP: 1.0000000000 22 --> 27 OVERLAP: 1.0000000000 32 --> 31 OVERLAP: 1.0000000000 31 --> 32 OVERLAP: 1.0000000000 35 --> 34 OVERLAP: 1.0000000000 34 --> 35 OVERLAP: 1.0000000000 38 --> 37 OVERLAP: 1.0000000000 37 --> 38 OVERLAP: 1.0000000000 44 --> 43 OVERLAP: 1.0000000000 43 --> 44 OVERLAP: 1.0000000000 50 --> 49 OVERLAP: 1.0000000000 49 --> 50 OVERLAP: 1.0000000000 55 --> 54 OVERLAP: 1.0000000000 56 --> 55 OVERLAP: 1.0000000000 54 --> 56 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 60 --> 62 OVERLAP: 1.0000000000 67 --> 66 OVERLAP: 1.0000000000 68 --> 67 OVERLAP: 1.0000000000 66 --> 68 OVERLAP: 1.0000000000 71 --> 70 OVERLAP: 1.0000000000 70 --> 71 OVERLAP: 1.0000000000 74 --> 72 OVERLAP: 1.0000000000 72 --> 73 OVERLAP: 1.0000000000 73 --> 74 OVERLAP: 1.0000000000 SMOSEL: Reordered (electronic) vectors in fermion ircop 2 --------------------------------------------------------- 3 --> 2 OVERLAP: 1.0000000000 2 --> 3 OVERLAP: 1.0000000000 6 --> 5 OVERLAP: 1.0000000000 5 --> 6 OVERLAP: 1.0000000000 13 --> 11 OVERLAP: 1.0000000000 11 --> 13 OVERLAP: 1.0000000000 17 --> 14 OVERLAP: 1.0000000000 16 --> 15 OVERLAP: 1.0000000000 19 --> 16 OVERLAP: 1.0000000000 18 --> 17 OVERLAP: 1.0000000000 14 --> 18 OVERLAP: 1.0000000000 15 --> 19 OVERLAP: 1.0000000000 25 --> 21 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 28 --> 23 OVERLAP: 1.0000000000 26 --> 24 OVERLAP: 1.0000000000 27 --> 25 OVERLAP: 1.0000000000 32 --> 26 OVERLAP: 1.0000000000 30 --> 27 OVERLAP: 1.0000000000 31 --> 28 OVERLAP: 1.0000000000 23 --> 30 OVERLAP: 1.0000000000 21 --> 31 OVERLAP: 1.0000000000 22 --> 32 OVERLAP: 1.0000000000 34 --> 33 OVERLAP: 1.0000000000 35 --> 34 OVERLAP: 1.0000000000 33 --> 35 OVERLAP: 1.0000000000 38 --> 36 OVERLAP: 1.0000000000 39 --> 37 OVERLAP: 1.0000000000 36 --> 38 OVERLAP: 1.0000000000 37 --> 39 OVERLAP: 1.0000000000 42 --> 41 OVERLAP: 1.0000000000 41 --> 42 OVERLAP: 1.0000000000 45 --> 43 OVERLAP: 1.0000000000 43 --> 44 OVERLAP: 1.0000000000 44 --> 45 OVERLAP: 1.0000000000 48 --> 46 OVERLAP: 1.0000000000 46 --> 47 OVERLAP: 1.0000000000 49 --> 48 OVERLAP: 1.0000000000 47 --> 49 OVERLAP: 1.0000000000 55 --> 53 OVERLAP: 1.0000000000 53 --> 55 OVERLAP: 1.0000000000 58 --> 57 OVERLAP: 1.0000000000 59 --> 58 OVERLAP: 1.0000000000 57 --> 59 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 60 --> 62 OVERLAP: 1.0000000000 65 --> 64 OVERLAP: 1.0000000000 64 --> 65 OVERLAP: 1.0000000000 69 --> 68 OVERLAP: 1.0000000000 68 --> 69 OVERLAP: 1.0000000000 72 --> 71 OVERLAP: 1.0000000000 71 --> 72 OVERLAP: 1.0000000000 75 --> 73 OVERLAP: 1.0000000000 73 --> 75 OVERLAP: 1.0000000000 79 --> 78 OVERLAP: 1.0000000000 78 --> 79 OVERLAP: 1.0000000000 82 --> 80 OVERLAP: 1.0000000000 80 --> 82 OVERLAP: 1.0000000000 85 --> 84 OVERLAP: 1.0000000000 84 --> 85 OVERLAP: 1.0000000000 91 --> 90 OVERLAP: 1.0000000000 92 --> 91 OVERLAP: 1.0000000000 90 --> 92 OVERLAP: 1.0000000000 94 --> 93 OVERLAP: 1.0000000000 95 --> 94 OVERLAP: 1.0000000000 96 --> 95 OVERLAP: 1.0000000000 93 --> 96 OVERLAP: 1.0000000000 102 --> 101 OVERLAP: 1.0000000000 101 --> 102 OVERLAP: 1.0000000000 105 --> 104 OVERLAP: 1.0000000000 104 --> 105 OVERLAP: 1.0000000000 >>> Total wall time: 0.00000000s >>> Total CPU time :14.91173300s ########## END ITERATION NO. 50 ########## Thu Aug 21 17:31:05 2014 It. 50 -16149.95040342 -1.26D-10 -2.33D-08 2.83D-09 DAMP 25% 14.91173300s LL Thu Aug 21 ########## START ITERATION NO. 51 ########## Thu Aug 21 17:31:06 2014 51 *** Differential density matrix. DCOVLP = 1.0000 51 *** Differential density matrix. DVOVLP( 1) = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 27.69% 65.21% 4.64% 13.37% 15.97460938s SMOSEL: Reordered (electronic) vectors in fermion ircop 1 --------------------------------------------------------- 7 --> 6 OVERLAP: 1.0000000000 8 --> 7 OVERLAP: 1.0000000000 6 --> 8 OVERLAP: 1.0000000000 11 --> 10 OVERLAP: 1.0000000000 10 --> 11 OVERLAP: 1.0000000000 17 --> 16 OVERLAP: 1.0000000000 16 --> 17 OVERLAP: 1.0000000000 19 --> 18 OVERLAP: 1.0000000000 18 --> 19 OVERLAP: 1.0000000000 23 --> 22 OVERLAP: 1.0000000000 24 --> 23 OVERLAP: 1.0000000000 25 --> 24 OVERLAP: 1.0000000000 27 --> 25 OVERLAP: 1.0000000000 22 --> 27 OVERLAP: 1.0000000000 32 --> 31 OVERLAP: 1.0000000000 31 --> 32 OVERLAP: 1.0000000000 35 --> 34 OVERLAP: 1.0000000000 34 --> 35 OVERLAP: 1.0000000000 38 --> 37 OVERLAP: 1.0000000000 37 --> 38 OVERLAP: 1.0000000000 44 --> 43 OVERLAP: 1.0000000000 43 --> 44 OVERLAP: 1.0000000000 50 --> 49 OVERLAP: 1.0000000000 49 --> 50 OVERLAP: 1.0000000000 56 --> 55 OVERLAP: 1.0000000000 55 --> 56 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 60 --> 62 OVERLAP: 1.0000000000 67 --> 66 OVERLAP: 1.0000000000 68 --> 67 OVERLAP: 1.0000000000 66 --> 68 OVERLAP: 1.0000000000 74 --> 72 OVERLAP: 1.0000000000 72 --> 73 OVERLAP: 1.0000000000 73 --> 74 OVERLAP: 1.0000000000 SMOSEL: Reordered (electronic) vectors in fermion ircop 2 --------------------------------------------------------- 3 --> 2 OVERLAP: 1.0000000000 2 --> 3 OVERLAP: 1.0000000000 6 --> 5 OVERLAP: 1.0000000000 5 --> 6 OVERLAP: 1.0000000000 12 --> 11 OVERLAP: 1.0000000000 13 --> 12 OVERLAP: 1.0000000000 11 --> 13 OVERLAP: 1.0000000000 16 --> 14 OVERLAP: 1.0000000000 17 --> 15 OVERLAP: 1.0000000000 19 --> 16 OVERLAP: 1.0000000000 18 --> 17 OVERLAP: 1.0000000000 14 --> 18 OVERLAP: 1.0000000000 15 --> 19 OVERLAP: 1.0000000000 25 --> 21 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 28 --> 23 OVERLAP: 1.0000000000 27 --> 24 OVERLAP: 1.0000000000 26 --> 25 OVERLAP: 1.0000000000 32 --> 26 OVERLAP: 1.0000000000 31 --> 27 OVERLAP: 1.0000000000 30 --> 28 OVERLAP: 1.0000000000 23 --> 30 OVERLAP: 1.0000000000 21 --> 31 OVERLAP: 1.0000000000 22 --> 32 OVERLAP: 1.0000000000 34 --> 33 OVERLAP: 1.0000000000 35 --> 34 OVERLAP: 1.0000000000 33 --> 35 OVERLAP: 1.0000000000 38 --> 36 OVERLAP: 1.0000000000 39 --> 37 OVERLAP: 1.0000000000 36 --> 38 OVERLAP: 1.0000000000 37 --> 39 OVERLAP: 1.0000000000 45 --> 43 OVERLAP: 1.0000000000 43 --> 45 OVERLAP: 1.0000000000 48 --> 46 OVERLAP: 1.0000000000 46 --> 47 OVERLAP: 1.0000000000 49 --> 48 OVERLAP: 1.0000000000 47 --> 49 OVERLAP: 1.0000000000 55 --> 53 OVERLAP: 1.0000000000 53 --> 55 OVERLAP: 1.0000000000 58 --> 57 OVERLAP: 1.0000000000 59 --> 58 OVERLAP: 1.0000000000 57 --> 59 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 60 --> 62 OVERLAP: 1.0000000000 65 --> 64 OVERLAP: 1.0000000000 64 --> 65 OVERLAP: 1.0000000000 69 --> 68 OVERLAP: 1.0000000000 68 --> 69 OVERLAP: 1.0000000000 72 --> 71 OVERLAP: 1.0000000000 71 --> 72 OVERLAP: 1.0000000000 75 --> 73 OVERLAP: 1.0000000000 73 --> 75 OVERLAP: 1.0000000000 79 --> 78 OVERLAP: 1.0000000000 78 --> 79 OVERLAP: 1.0000000000 82 --> 80 OVERLAP: 1.0000000000 80 --> 82 OVERLAP: 1.0000000000 84 --> 83 OVERLAP: 1.0000000000 85 --> 84 OVERLAP: 1.0000000000 83 --> 85 OVERLAP: 1.0000000000 91 --> 90 OVERLAP: 1.0000000000 92 --> 91 OVERLAP: 1.0000000000 90 --> 92 OVERLAP: 1.0000000000 94 --> 93 OVERLAP: 1.0000000000 95 --> 94 OVERLAP: 1.0000000000 96 --> 95 OVERLAP: 1.0000000000 93 --> 96 OVERLAP: 1.0000000000 102 --> 101 OVERLAP: 1.0000000000 101 --> 102 OVERLAP: 1.0000000000 105 --> 104 OVERLAP: 1.0000000000 104 --> 105 OVERLAP: 1.0000000000 >>> Total wall time: 0.00000000s >>> Total CPU time :17.50133900s ########## END ITERATION NO. 51 ########## Thu Aug 21 17:31:06 2014 It. 51 -16149.95040342 -5.64D-11 -3.58D-08 2.98D-09 DAMP 25% 17.50133900s LL Thu Aug 21 ########## START ITERATION NO. 52 ########## Thu Aug 21 17:31:08 2014 52 *** Differential density matrix. DCOVLP = 1.0000 52 *** Differential density matrix. DVOVLP( 1) = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 30.99% 63.83% 4.94% 13.78% 16.18951416s SMOSEL: Reordered (electronic) vectors in fermion ircop 1 --------------------------------------------------------- 8 --> 6 OVERLAP: 1.0000000000 6 --> 7 OVERLAP: 1.0000000000 7 --> 8 OVERLAP: 1.0000000000 11 --> 10 OVERLAP: 1.0000000000 10 --> 11 OVERLAP: 1.0000000000 19 --> 18 OVERLAP: 1.0000000000 18 --> 19 OVERLAP: 1.0000000000 23 --> 22 OVERLAP: 1.0000000000 24 --> 23 OVERLAP: 1.0000000000 25 --> 24 OVERLAP: 1.0000000000 27 --> 25 OVERLAP: 1.0000000000 22 --> 27 OVERLAP: 1.0000000000 32 --> 31 OVERLAP: 1.0000000000 31 --> 32 OVERLAP: 1.0000000000 35 --> 34 OVERLAP: 1.0000000000 34 --> 35 OVERLAP: 1.0000000000 38 --> 37 OVERLAP: 1.0000000000 37 --> 38 OVERLAP: 1.0000000000 44 --> 43 OVERLAP: 1.0000000000 43 --> 44 OVERLAP: 1.0000000000 50 --> 49 OVERLAP: 1.0000000000 49 --> 50 OVERLAP: 1.0000000000 56 --> 55 OVERLAP: 1.0000000000 55 --> 56 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 60 --> 62 OVERLAP: 1.0000000000 67 --> 66 OVERLAP: 1.0000000000 68 --> 67 OVERLAP: 1.0000000000 66 --> 68 OVERLAP: 1.0000000000 74 --> 72 OVERLAP: 1.0000000000 72 --> 74 OVERLAP: 1.0000000000 SMOSEL: Reordered (electronic) vectors in fermion ircop 2 --------------------------------------------------------- 3 --> 2 OVERLAP: 1.0000000000 2 --> 3 OVERLAP: 1.0000000000 6 --> 5 OVERLAP: 1.0000000000 5 --> 6 OVERLAP: 1.0000000000 9 --> 8 OVERLAP: 1.0000000000 8 --> 9 OVERLAP: 1.0000000000 12 --> 11 OVERLAP: 1.0000000000 13 --> 12 OVERLAP: 1.0000000000 11 --> 13 OVERLAP: 1.0000000000 16 --> 14 OVERLAP: 1.0000000000 18 --> 15 OVERLAP: 1.0000000000 19 --> 16 OVERLAP: 1.0000000000 15 --> 18 OVERLAP: 1.0000000000 14 --> 19 OVERLAP: 1.0000000000 25 --> 21 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 28 --> 23 OVERLAP: 1.0000000000 27 --> 24 OVERLAP: 1.0000000000 26 --> 25 OVERLAP: 1.0000000000 32 --> 26 OVERLAP: 1.0000000000 30 --> 27 OVERLAP: 1.0000000000 31 --> 28 OVERLAP: 1.0000000000 23 --> 30 OVERLAP: 1.0000000000 21 --> 31 OVERLAP: 1.0000000000 22 --> 32 OVERLAP: 1.0000000000 35 --> 34 OVERLAP: 1.0000000000 34 --> 35 OVERLAP: 1.0000000000 38 --> 36 OVERLAP: 1.0000000000 39 --> 37 OVERLAP: 1.0000000000 36 --> 38 OVERLAP: 1.0000000000 37 --> 39 OVERLAP: 1.0000000000 42 --> 41 OVERLAP: 1.0000000000 41 --> 42 OVERLAP: 1.0000000000 45 --> 43 OVERLAP: 1.0000000000 43 --> 44 OVERLAP: 1.0000000000 44 --> 45 OVERLAP: 1.0000000000 48 --> 46 OVERLAP: 1.0000000000 46 --> 47 OVERLAP: 1.0000000000 49 --> 48 OVERLAP: 1.0000000000 47 --> 49 OVERLAP: 1.0000000000 52 --> 51 OVERLAP: 1.0000000000 51 --> 52 OVERLAP: 1.0000000000 55 --> 53 OVERLAP: 1.0000000000 53 --> 55 OVERLAP: 1.0000000000 58 --> 57 OVERLAP: 1.0000000000 59 --> 58 OVERLAP: 1.0000000000 57 --> 59 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 60 --> 62 OVERLAP: 1.0000000000 65 --> 64 OVERLAP: 1.0000000000 64 --> 65 OVERLAP: 1.0000000000 69 --> 68 OVERLAP: 1.0000000000 68 --> 69 OVERLAP: 1.0000000000 72 --> 71 OVERLAP: 1.0000000000 71 --> 72 OVERLAP: 1.0000000000 75 --> 73 OVERLAP: 1.0000000000 73 --> 75 OVERLAP: 1.0000000000 79 --> 78 OVERLAP: 1.0000000000 78 --> 79 OVERLAP: 1.0000000000 82 --> 80 OVERLAP: 1.0000000000 80 --> 81 OVERLAP: 1.0000000000 81 --> 82 OVERLAP: 1.0000000000 84 --> 83 OVERLAP: 1.0000000000 85 --> 84 OVERLAP: 1.0000000000 83 --> 85 OVERLAP: 1.0000000000 91 --> 90 OVERLAP: 1.0000000000 92 --> 91 OVERLAP: 1.0000000000 90 --> 92 OVERLAP: 1.0000000000 94 --> 93 OVERLAP: 1.0000000000 95 --> 94 OVERLAP: 1.0000000000 96 --> 95 OVERLAP: 1.0000000000 93 --> 96 OVERLAP: 1.0000000000 102 --> 101 OVERLAP: 1.0000000000 101 --> 102 OVERLAP: 1.0000000000 105 --> 104 OVERLAP: 1.0000000000 104 --> 105 OVERLAP: 1.0000000000 >>> Total wall time: 0.00000000s >>> Total CPU time :17.64331800s ########## END ITERATION NO. 52 ########## Thu Aug 21 17:31:08 2014 It. 52 -16149.95040342 -4.60D-10 2.49D-08 3.16D-09 DAMP 25% 17.64331800s LL Thu Aug 21 ########## START ITERATION NO. 53 ########## Thu Aug 21 17:31:10 2014 53 *** Differential density matrix. DCOVLP = 1.0000 53 *** Differential density matrix. DVOVLP( 1) = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 29.66% 64.86% 5.14% 13.84% 13.68591309s DIIS aborted because of the last two iterations the lowest energy has the largest gradient and DIIS minimizes gradient !!! SMOSEL: Reordered (electronic) vectors in fermion ircop 1 --------------------------------------------------------- 8 --> 6 OVERLAP: 1.0000000000 6 --> 7 OVERLAP: 1.0000000000 7 --> 8 OVERLAP: 1.0000000000 11 --> 10 OVERLAP: 1.0000000000 10 --> 11 OVERLAP: 1.0000000000 19 --> 18 OVERLAP: 1.0000000000 18 --> 19 OVERLAP: 1.0000000000 23 --> 22 OVERLAP: 1.0000000000 24 --> 23 OVERLAP: 1.0000000000 25 --> 24 OVERLAP: 1.0000000000 27 --> 25 OVERLAP: 1.0000000000 22 --> 27 OVERLAP: 1.0000000000 30 --> 29 OVERLAP: 1.0000000000 29 --> 30 OVERLAP: 1.0000000000 32 --> 31 OVERLAP: 1.0000000000 31 --> 32 OVERLAP: 1.0000000000 35 --> 34 OVERLAP: 1.0000000000 34 --> 35 OVERLAP: 1.0000000000 38 --> 37 OVERLAP: 1.0000000000 37 --> 38 OVERLAP: 1.0000000000 44 --> 43 OVERLAP: 1.0000000000 43 --> 44 OVERLAP: 1.0000000000 50 --> 49 OVERLAP: 1.0000000000 49 --> 50 OVERLAP: 1.0000000000 56 --> 55 OVERLAP: 1.0000000000 55 --> 56 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 60 --> 62 OVERLAP: 1.0000000000 67 --> 66 OVERLAP: 1.0000000000 68 --> 67 OVERLAP: 1.0000000000 66 --> 68 OVERLAP: 1.0000000000 74 --> 72 OVERLAP: 1.0000000000 72 --> 73 OVERLAP: 1.0000000000 73 --> 74 OVERLAP: 1.0000000000 SMOSEL: Reordered (electronic) vectors in fermion ircop 2 --------------------------------------------------------- 6 --> 5 OVERLAP: 1.0000000000 5 --> 6 OVERLAP: 1.0000000000 9 --> 8 OVERLAP: 1.0000000000 8 --> 9 OVERLAP: 1.0000000000 13 --> 11 OVERLAP: 1.0000000000 11 --> 12 OVERLAP: 1.0000000000 12 --> 13 OVERLAP: 1.0000000000 17 --> 14 OVERLAP: 1.0000000000 19 --> 15 OVERLAP: 1.0000000000 18 --> 16 OVERLAP: 1.0000000000 16 --> 17 OVERLAP: 1.0000000000 15 --> 18 OVERLAP: 1.0000000000 14 --> 19 OVERLAP: 1.0000000000 25 --> 21 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 28 --> 23 OVERLAP: 1.0000000000 27 --> 24 OVERLAP: 1.0000000000 26 --> 25 OVERLAP: 1.0000000000 32 --> 26 OVERLAP: 1.0000000000 30 --> 27 OVERLAP: 1.0000000000 31 --> 28 OVERLAP: 1.0000000000 23 --> 30 OVERLAP: 1.0000000000 21 --> 31 OVERLAP: 1.0000000000 22 --> 32 OVERLAP: 1.0000000000 34 --> 33 OVERLAP: 1.0000000000 35 --> 34 OVERLAP: 1.0000000000 33 --> 35 OVERLAP: 1.0000000000 38 --> 36 OVERLAP: 1.0000000000 39 --> 37 OVERLAP: 1.0000000000 36 --> 38 OVERLAP: 1.0000000000 37 --> 39 OVERLAP: 1.0000000000 42 --> 41 OVERLAP: 1.0000000000 41 --> 42 OVERLAP: 1.0000000000 44 --> 43 OVERLAP: 1.0000000000 43 --> 44 OVERLAP: 1.0000000000 48 --> 46 OVERLAP: 1.0000000000 46 --> 47 OVERLAP: 1.0000000000 49 --> 48 OVERLAP: 1.0000000000 47 --> 49 OVERLAP: 1.0000000000 52 --> 51 OVERLAP: 1.0000000000 51 --> 52 OVERLAP: 1.0000000000 55 --> 53 OVERLAP: 1.0000000000 53 --> 55 OVERLAP: 1.0000000000 58 --> 57 OVERLAP: 1.0000000000 59 --> 58 OVERLAP: 1.0000000000 57 --> 59 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 60 --> 62 OVERLAP: 1.0000000000 65 --> 64 OVERLAP: 1.0000000000 64 --> 65 OVERLAP: 1.0000000000 69 --> 68 OVERLAP: 1.0000000000 68 --> 69 OVERLAP: 1.0000000000 71 --> 70 OVERLAP: 1.0000000000 72 --> 71 OVERLAP: 1.0000000000 70 --> 72 OVERLAP: 1.0000000000 75 --> 73 OVERLAP: 1.0000000000 73 --> 75 OVERLAP: 1.0000000000 79 --> 78 OVERLAP: 1.0000000000 78 --> 79 OVERLAP: 1.0000000000 82 --> 80 OVERLAP: 1.0000000000 80 --> 81 OVERLAP: 1.0000000000 81 --> 82 OVERLAP: 1.0000000000 84 --> 83 OVERLAP: 1.0000000000 85 --> 84 OVERLAP: 1.0000000000 83 --> 85 OVERLAP: 1.0000000000 91 --> 90 OVERLAP: 1.0000000000 92 --> 91 OVERLAP: 1.0000000000 90 --> 92 OVERLAP: 1.0000000000 94 --> 93 OVERLAP: 1.0000000000 95 --> 94 OVERLAP: 1.0000000000 96 --> 95 OVERLAP: 1.0000000000 93 --> 96 OVERLAP: 1.0000000000 102 --> 101 OVERLAP: 1.0000000000 101 --> 102 OVERLAP: 1.0000000000 105 --> 104 OVERLAP: 1.0000000000 104 --> 105 OVERLAP: 1.0000000000 >>> Total wall time: 0.00000000s >>> Total CPU time :15.13269900s ########## END ITERATION NO. 53 ########## Thu Aug 21 17:31:10 2014 It. 53 -16149.95040342 2.18D-11 -2.26D-08 3.10D-09 DAMP 25% 15.13269900s LL Thu Aug 21 ########## START ITERATION NO. 54 ########## Thu Aug 21 17:31:11 2014 54 *** Differential density matrix. DCOVLP = 1.0000 54 *** Differential density matrix. DVOVLP( 1) = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 30.02% 64.31% 4.84% 13.29% 15.68066406s SMOSEL: Reordered (electronic) vectors in fermion ircop 1 --------------------------------------------------------- 8 --> 6 OVERLAP: 1.0000000000 6 --> 7 OVERLAP: 1.0000000000 7 --> 8 OVERLAP: 1.0000000000 11 --> 10 OVERLAP: 1.0000000000 10 --> 11 OVERLAP: 1.0000000000 19 --> 18 OVERLAP: 1.0000000000 18 --> 19 OVERLAP: 1.0000000000 23 --> 22 OVERLAP: 1.0000000000 24 --> 23 OVERLAP: 1.0000000000 26 --> 24 OVERLAP: 1.0000000000 27 --> 25 OVERLAP: 1.0000000000 25 --> 26 OVERLAP: 1.0000000000 22 --> 27 OVERLAP: 1.0000000000 32 --> 31 OVERLAP: 1.0000000000 31 --> 32 OVERLAP: 1.0000000000 35 --> 34 OVERLAP: 1.0000000000 34 --> 35 OVERLAP: 1.0000000000 38 --> 37 OVERLAP: 1.0000000000 37 --> 38 OVERLAP: 1.0000000000 41 --> 40 OVERLAP: 1.0000000000 40 --> 41 OVERLAP: 1.0000000000 44 --> 43 OVERLAP: 1.0000000000 43 --> 44 OVERLAP: 1.0000000000 47 --> 46 OVERLAP: 1.0000000000 46 --> 47 OVERLAP: 1.0000000000 50 --> 49 OVERLAP: 1.0000000000 49 --> 50 OVERLAP: 1.0000000000 56 --> 55 OVERLAP: 1.0000000000 55 --> 56 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 60 --> 62 OVERLAP: 1.0000000000 67 --> 66 OVERLAP: 1.0000000000 68 --> 67 OVERLAP: 1.0000000000 66 --> 68 OVERLAP: 1.0000000000 74 --> 72 OVERLAP: 1.0000000000 72 --> 74 OVERLAP: 1.0000000000 SMOSEL: Reordered (electronic) vectors in fermion ircop 2 --------------------------------------------------------- 6 --> 5 OVERLAP: 1.0000000000 5 --> 6 OVERLAP: 1.0000000000 13 --> 12 OVERLAP: 1.0000000000 12 --> 13 OVERLAP: 1.0000000000 17 --> 14 OVERLAP: 1.0000000000 18 --> 15 OVERLAP: 1.0000000000 19 --> 16 OVERLAP: 1.0000000000 16 --> 17 OVERLAP: 1.0000000000 14 --> 18 OVERLAP: 1.0000000000 15 --> 19 OVERLAP: 1.0000000000 25 --> 21 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 28 --> 23 OVERLAP: 1.0000000000 27 --> 24 OVERLAP: 1.0000000000 26 --> 25 OVERLAP: 1.0000000000 32 --> 26 OVERLAP: 1.0000000000 31 --> 27 OVERLAP: 1.0000000000 30 --> 28 OVERLAP: 1.0000000000 23 --> 30 OVERLAP: 1.0000000000 21 --> 31 OVERLAP: 1.0000000000 22 --> 32 OVERLAP: 1.0000000000 34 --> 33 OVERLAP: 1.0000000000 35 --> 34 OVERLAP: 1.0000000000 33 --> 35 OVERLAP: 1.0000000000 37 --> 36 OVERLAP: 1.0000000000 39 --> 37 OVERLAP: 1.0000000000 36 --> 38 OVERLAP: 1.0000000000 38 --> 39 OVERLAP: 1.0000000000 42 --> 41 OVERLAP: 1.0000000000 41 --> 42 OVERLAP: 1.0000000000 45 --> 43 OVERLAP: 1.0000000000 43 --> 44 OVERLAP: 1.0000000000 44 --> 45 OVERLAP: 1.0000000000 48 --> 46 OVERLAP: 1.0000000000 46 --> 47 OVERLAP: 1.0000000000 49 --> 48 OVERLAP: 1.0000000000 47 --> 49 OVERLAP: 1.0000000000 52 --> 51 OVERLAP: 1.0000000000 51 --> 52 OVERLAP: 1.0000000000 55 --> 53 OVERLAP: 1.0000000000 53 --> 55 OVERLAP: 1.0000000000 58 --> 57 OVERLAP: 1.0000000000 59 --> 58 OVERLAP: 1.0000000000 57 --> 59 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 60 --> 62 OVERLAP: 1.0000000000 65 --> 64 OVERLAP: 1.0000000000 64 --> 65 OVERLAP: 1.0000000000 69 --> 68 OVERLAP: 1.0000000000 68 --> 69 OVERLAP: 1.0000000000 71 --> 70 OVERLAP: 1.0000000000 72 --> 71 OVERLAP: 1.0000000000 70 --> 72 OVERLAP: 1.0000000000 75 --> 73 OVERLAP: 1.0000000000 73 --> 75 OVERLAP: 1.0000000000 79 --> 78 OVERLAP: 1.0000000000 78 --> 79 OVERLAP: 1.0000000000 81 --> 80 OVERLAP: 1.0000000000 80 --> 81 OVERLAP: 1.0000000000 84 --> 83 OVERLAP: 1.0000000000 85 --> 84 OVERLAP: 1.0000000000 83 --> 85 OVERLAP: 1.0000000000 91 --> 90 OVERLAP: 1.0000000000 92 --> 91 OVERLAP: 1.0000000000 90 --> 92 OVERLAP: 1.0000000000 94 --> 93 OVERLAP: 1.0000000000 95 --> 94 OVERLAP: 1.0000000000 96 --> 95 OVERLAP: 1.0000000000 93 --> 96 OVERLAP: 1.0000000000 102 --> 101 OVERLAP: 1.0000000000 101 --> 102 OVERLAP: 1.0000000000 105 --> 104 OVERLAP: 1.0000000000 104 --> 105 OVERLAP: 1.0000000000 >>> Total wall time: 0.00000000s >>> Total CPU time :17.17838900s ########## END ITERATION NO. 54 ########## Thu Aug 21 17:31:11 2014 It. 54 -16149.95040342 7.46D-11 3.47D-08 2.63D-09 DAMP 25% 17.17838900s LL Thu Aug 21 ########## START ITERATION NO. 55 ########## Thu Aug 21 17:31:13 2014 55 *** Differential density matrix. DCOVLP = 1.0000 55 *** Differential density matrix. DVOVLP( 1) = 1.0000 SCR scr.thr. Step1 Step2 Coulomb Exchange CPU-time SOfock:LL 1.00D-12 29.67% 64.37% 4.70% 13.67% 15.39562988s SMOSEL: Reordered (electronic) vectors in fermion ircop 1 --------------------------------------------------------- 5 --> 4 OVERLAP: 1.0000000000 4 --> 5 OVERLAP: 1.0000000000 8 --> 6 OVERLAP: 1.0000000000 6 --> 8 OVERLAP: 1.0000000000 11 --> 10 OVERLAP: 1.0000000000 10 --> 11 OVERLAP: 1.0000000000 19 --> 18 OVERLAP: 1.0000000000 18 --> 19 OVERLAP: 1.0000000000 23 --> 22 OVERLAP: 1.0000000000 24 --> 23 OVERLAP: 1.0000000000 26 --> 24 OVERLAP: 1.0000000000 27 --> 25 OVERLAP: 1.0000000000 25 --> 26 OVERLAP: 1.0000000000 22 --> 27 OVERLAP: 1.0000000000 30 --> 29 OVERLAP: 1.0000000000 29 --> 30 OVERLAP: 1.0000000000 32 --> 31 OVERLAP: 1.0000000000 31 --> 32 OVERLAP: 1.0000000000 35 --> 34 OVERLAP: 1.0000000000 34 --> 35 OVERLAP: 1.0000000000 38 --> 37 OVERLAP: 1.0000000000 37 --> 38 OVERLAP: 1.0000000000 44 --> 43 OVERLAP: 1.0000000000 43 --> 44 OVERLAP: 1.0000000000 47 --> 46 OVERLAP: 1.0000000000 46 --> 47 OVERLAP: 1.0000000000 49 --> 48 OVERLAP: 1.0000000000 50 --> 49 OVERLAP: 1.0000000000 48 --> 50 OVERLAP: 1.0000000000 55 --> 54 OVERLAP: 1.0000000000 56 --> 55 OVERLAP: 1.0000000000 54 --> 56 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 60 --> 62 OVERLAP: 1.0000000000 67 --> 66 OVERLAP: 1.0000000000 68 --> 67 OVERLAP: 1.0000000000 66 --> 68 OVERLAP: 1.0000000000 74 --> 72 OVERLAP: 1.0000000000 72 --> 74 OVERLAP: 1.0000000000 SMOSEL: Reordered (electronic) vectors in fermion ircop 2 --------------------------------------------------------- 6 --> 5 OVERLAP: 1.0000000000 5 --> 6 OVERLAP: 1.0000000000 12 --> 11 OVERLAP: 1.0000000000 13 --> 12 OVERLAP: 1.0000000000 11 --> 13 OVERLAP: 1.0000000000 16 --> 14 OVERLAP: 1.0000000000 18 --> 15 OVERLAP: 1.0000000000 19 --> 16 OVERLAP: 1.0000000000 15 --> 18 OVERLAP: 1.0000000000 14 --> 19 OVERLAP: 1.0000000000 25 --> 21 OVERLAP: 1.0000000000 24 --> 22 OVERLAP: 1.0000000000 28 --> 23 OVERLAP: 1.0000000000 27 --> 24 OVERLAP: 1.0000000000 26 --> 25 OVERLAP: 1.0000000000 32 --> 26 OVERLAP: 1.0000000000 31 --> 27 OVERLAP: 1.0000000000 30 --> 28 OVERLAP: 1.0000000000 23 --> 30 OVERLAP: 1.0000000000 21 --> 31 OVERLAP: 1.0000000000 22 --> 32 OVERLAP: 1.0000000000 34 --> 33 OVERLAP: 1.0000000000 35 --> 34 OVERLAP: 1.0000000000 33 --> 35 OVERLAP: 1.0000000000 37 --> 36 OVERLAP: 1.0000000000 39 --> 37 OVERLAP: 1.0000000000 36 --> 38 OVERLAP: 1.0000000000 38 --> 39 OVERLAP: 1.0000000000 42 --> 41 OVERLAP: 1.0000000000 41 --> 42 OVERLAP: 1.0000000000 45 --> 43 OVERLAP: 1.0000000000 43 --> 44 OVERLAP: 1.0000000000 44 --> 45 OVERLAP: 1.0000000000 48 --> 46 OVERLAP: 1.0000000000 46 --> 47 OVERLAP: 1.0000000000 49 --> 48 OVERLAP: 1.0000000000 47 --> 49 OVERLAP: 1.0000000000 52 --> 51 OVERLAP: 1.0000000000 51 --> 52 OVERLAP: 1.0000000000 55 --> 53 OVERLAP: 1.0000000000 53 --> 55 OVERLAP: 1.0000000000 58 --> 57 OVERLAP: 1.0000000000 59 --> 58 OVERLAP: 1.0000000000 57 --> 59 OVERLAP: 1.0000000000 61 --> 60 OVERLAP: 1.0000000000 62 --> 61 OVERLAP: 1.0000000000 60 --> 62 OVERLAP: 1.0000000000 66 --> 64 OVERLAP: 1.0000000000 64 --> 66 OVERLAP: 1.0000000000 69 --> 68 OVERLAP: 1.0000000000 68 --> 69 OVERLAP: 1.0000000000 72 --> 70 OVERLAP: 1.0000000000 70 --> 72 OVERLAP: 1.0000000000 75 --> 73 OVERLAP: 1.0000000000 73 --> 75 OVERLAP: 1.0000000000 79 --> 78 OVERLAP: 1.0000000000 78 --> 79 OVERLAP: 1.0000000000 82 --> 80 OVERLAP: 1.0000000000 80 --> 81 OVERLAP: 1.0000000000 81 --> 82 OVERLAP: 1.0000000000 84 --> 83 OVERLAP: 1.0000000000 85 --> 84 OVERLAP: 1.0000000000 83 --> 85 OVERLAP: 1.0000000000 91 --> 90 OVERLAP: 1.0000000000 92 --> 91 OVERLAP: 1.0000000000 90 --> 92 OVERLAP: 1.0000000000 94 --> 93 OVERLAP: 1.0000000000 95 --> 94 OVERLAP: 1.0000000000 96 --> 95 OVERLAP: 1.0000000000 93 --> 96 OVERLAP: 1.0000000000 102 --> 101 OVERLAP: 1.0000000000 101 --> 102 OVERLAP: 1.0000000000 105 --> 104 OVERLAP: 1.0000000000 104 --> 105 OVERLAP: 1.0000000000 >>> Total wall time: 0.00000000s >>> Total CPU time :17.16839000s ########## END ITERATION NO. 55 ########## Thu Aug 21 17:31:13 2014 It. 55 -16149.95040342 -1.02D-10 2.76D-08 2.67D-09 DAMP 25% 17.16839000s LL Thu Aug 21 ** Exit SCF because maximum number of iterations reached. SCF - CYCLE ----------- * Convergence on norm of error vector (gradient). Desired convergence:1.000D-09 Allowed convergence:1.000D-07 * ERGVAL - convergence in total energy * FCKVAL - convergence in maximum change in total Fock matrix * EVCVAL - convergence in error vector (gradient) -------------------------------------------------------------------------------------------------------------------------------- Energy ERGVAL FCKVAL EVCVAL Conv.acc CPU Integrals Time stamp -------------------------------------------------------------------------------------------------------------------------------- It. 1 -16149.30402381 1.61D+04 0.00D+00 1.72D+00 32.83400800s LL Thu Aug 21 It. 2 -16149.72801014 4.24D-01 -2.11D+00 2.39D+00 26.49697200s LL Thu Aug 21 It. 3 -16149.71900471 -9.01D-03 2.19D+00 3.11D+00 DIIS 2 25.45913000s LL Thu Aug 21 It. 4 -16149.94714735 2.28D-01 -1.06D+00 2.29D-01 DIIS 3 30.00243900s LL Thu Aug 21 It. 5 -16149.95015002 3.00D-03 -1.03D-01 1.31D-02 DIIS 4 27.39683500s LL Thu Aug 21 It. 6 -16149.95036418 2.14D-04 -2.47D-03 5.61D-03 DIIS 5 25.35714600s LL Thu Aug 21 It. 7 -16149.95040260 3.84D-05 -1.57D-03 1.04D-03 DIIS 6 25.31915100s LL Thu Aug 21 It. 8 -16149.95040342 8.14D-07 -4.21D-04 9.36D-05 DIIS 7 25.32215100s LL Thu Aug 21 It. 9 -16149.95040342 4.09D-09 -1.30D-05 1.40D-05 DIIS 8 24.75523700s LL Thu Aug 21 It. 10 -16149.95040342 2.18D-10 4.62D-06 3.29D-06 DIIS 9 24.29230700s LL Thu Aug 21 It. 11 -16149.95040342 3.09D-11 -9.67D-07 2.96D-07 DIIS 9 23.21147100s LL Thu Aug 21 It. 12 -16149.95040342 4.00D-11 4.76D-08 3.87D-08 DIIS 9 21.75969200s LL Thu Aug 21 It. 13 -16149.95040342 -7.64D-11 1.22D-08 3.77D-09 DIIS 2 19.53203000s LL Thu Aug 21 It. 14 -16149.95040342 2.18D-10 -1.69D-08 2.63D-09 DAMP 25% 19.61201900s LL Thu Aug 21 It. 15 -16149.95040342 1.15D-10 2.86D-08 3.22D-09 DAMP 25% 18.15823900s LL Thu Aug 21 It. 16 -16149.95040342 -6.55D-11 3.86D-08 3.00D-09 DAMP 25% 17.34036400s LL Thu Aug 21 It. 17 -16149.95040342 7.28D-12 -9.68D-09 2.61D-09 DAMP 25% 17.26737500s LL Thu Aug 21 It. 18 -16149.95040342 -1.15D-10 3.95D-08 3.10D-09 DAMP 25% 16.99441600s LL Thu Aug 21 It. 19 -16149.95040342 1.66D-10 -4.36D-08 2.93D-09 DAMP 25% 16.89143200s LL Thu Aug 21 It. 20 -16149.95040342 7.28D-12 -3.30D-08 2.57D-09 DAMP 25% 16.56848100s LL Thu Aug 21 It. 21 -16149.95040342 7.28D-12 1.50D-08 2.77D-09 DAMP 25% 15.41765700s LL Thu Aug 21 It. 22 -16149.95040342 -1.82D-12 3.15D-08 2.85D-09 DAMP 25% 17.77129800s LL Thu Aug 21 It. 23 -16149.95040342 2.75D-10 -3.86D-08 2.85D-09 DAMP 25% 17.68831100s LL Thu Aug 21 It. 24 -16149.95040342 5.64D-11 -1.41D-08 2.86D-09 DAMP 25% 15.32367000s LL Thu Aug 21 It. 25 -16149.95040342 6.55D-11 1.60D-08 3.34D-09 DAMP 25% 17.04340900s LL Thu Aug 21 It. 26 -16149.95040342 -1.47D-10 1.93D-08 3.05D-09 DAMP 25% 16.40350700s LL Thu Aug 21 It. 27 -16149.95040342 -7.64D-11 1.34D-08 2.70D-09 DAMP 25% 15.43565300s LL Thu Aug 21 It. 28 -16149.95040342 -6.55D-11 3.03D-08 2.88D-09 DAMP 25% 17.35136200s LL Thu Aug 21 It. 29 -16149.95040342 -7.28D-11 2.50D-08 2.76D-09 DAMP 25% 16.75545300s LL Thu Aug 21 It. 30 -16149.95040342 2.84D-10 1.92D-08 3.12D-09 DAMP 25% 14.34581900s LL Thu Aug 21 It. 31 -16149.95040342 2.18D-11 2.15D-08 2.53D-09 DAMP 25% 16.84144000s LL Thu Aug 21 It. 32 -16149.95040342 4.37D-11 -2.69D-08 2.29D-09 DAMP 25% 16.44650000s LL Thu Aug 21 It. 33 -16149.95040342 -5.46D-11 -1.18D-08 2.58D-09 DAMP 25% 14.30282600s LL Thu Aug 21 It. 34 -16149.95040342 1.20D-10 -5.39D-08 3.72D-09 DAMP 25% 19.54003000s LL Thu Aug 21 It. 35 -16149.95040342 3.27D-11 -6.67D-09 2.67D-09 DAMP 25% 17.63931800s LL Thu Aug 21 It. 36 -16149.95040342 -3.64D-11 4.78D-08 2.67D-09 DAMP 25% 16.65846700s LL Thu Aug 21 It. 37 -16149.95040342 -8.00D-11 1.93D-08 2.85D-09 DAMP 25% 15.13670000s LL Thu Aug 21 It. 38 -16149.95040342 1.24D-10 4.29D-09 2.49D-09 DAMP 25% 21.15678300s LL Thu Aug 21 It. 39 -16149.95040342 -4.18D-11 3.55D-08 2.84D-09 DAMP 25% 17.19238700s LL Thu Aug 21 It. 40 -16149.95040342 5.09D-11 1.55D-08 3.09D-09 DAMP 25% 17.47034400s LL Thu Aug 21 It. 41 -16149.95040342 -1.73D-10 1.95D-08 2.76D-09 DAMP 25% 14.53579100s LL Thu Aug 21 It. 42 -16149.95040342 -1.82D-11 -9.23D-09 2.73D-09 DAMP 25% 17.16439000s LL Thu Aug 21 It. 43 -16149.95040342 -1.82D-11 -1.06D-08 3.19D-09 DAMP 25% 16.39450800s LL Thu Aug 21 It. 44 -16149.95040342 2.91D-11 -1.09D-08 3.00D-09 DAMP 25% 15.27267800s LL Thu Aug 21 It. 45 -16149.95040342 -2.00D-11 -1.89D-08 2.58D-09 DAMP 25% 16.92542800s LL Thu Aug 21 It. 46 -16149.95040342 6.73D-11 1.75D-08 2.75D-09 DAMP 25% 17.10640000s LL Thu Aug 21 It. 47 -16149.95040342 1.09D-11 -2.13D-08 2.46D-09 DAMP 25% 16.18453900s LL Thu Aug 21 It. 48 -16149.95040342 -4.55D-11 -1.06D-08 2.77D-09 DAMP 25% 17.88028200s LL Thu Aug 21 It. 49 -16149.95040342 5.28D-11 -1.22D-08 2.76D-09 DAMP 25% 17.09840100s LL Thu Aug 21 It. 50 -16149.95040342 -1.26D-10 -2.33D-08 2.83D-09 DAMP 25% 14.91173300s LL Thu Aug 21 It. 51 -16149.95040342 -5.64D-11 -3.58D-08 2.98D-09 DAMP 25% 17.50133900s LL Thu Aug 21 It. 52 -16149.95040342 -4.60D-10 2.49D-08 3.16D-09 DAMP 25% 17.64331800s LL Thu Aug 21 It. 53 -16149.95040342 2.18D-11 -2.26D-08 3.10D-09 DAMP 25% 15.13269900s LL Thu Aug 21 It. 54 -16149.95040342 7.46D-11 3.47D-08 2.63D-09 DAMP 25% 17.17838900s LL Thu Aug 21 It. 55 -16149.95040342 -1.02D-10 2.76D-08 2.67D-09 DAMP 25% 17.16839000s LL Thu Aug 21 -------------------------------------------------------------------------------------------------------------------------------- * Desired convergence limit not reached after 55 iterations but the current convergence is acceptable. * Average elapsed time per iteration: LL : 2.32727273s TOTAL ENERGY ------------ Electronic energy : -16149.950403420618 Other contributions to the total energy Nuclear repulsion energy : 0.000000000000 Sum of all contributions to the energy Total energy : -16149.950403420618 Eigenvalues ----------- * Block 1 in E1g: Omega = 1/2 * Closed shell, f = 1.0000 -2568.125863609 ( 2) -448.452501683 ( 2) -105.640869503 ( 2) -70.511746593 ( 2) -68.148971402 ( 2) -23.070190417 ( 2) -10.421238909 ( 2) -9.938722859 ( 2) -3.555634510 ( 2) * Open shell #1, f = 0.4000 -0.454220642 ( 2) -0.419937982 ( 2) * Virtual eigenvalues, f = 0.0000 -0.116333688 ( 2) 0.407106235 ( 2) 0.445065502 ( 2) 0.179368031 ( 2) 2.134546523 ( 2) 2.318412655 ( 2) 2.400209273 ( 2) 10.571257151 ( 2) 10.876308374 ( 2) 15.010742991 ( 2) 38.866530785 ( 2) 39.794937804 ( 2) 68.131201311 ( 2) 120.932916974 ( 2) 123.548534828 ( 2) 237.305472469 ( 2) 343.809565680 ( 2) 351.346265667 ( 2) 699.391008565 ( 2) 943.572598348 ( 2) 967.582484865 ( 2) 1841.910844544 ( 2) 2631.252954354 ( 2) 2719.336324999 ( 2) 4372.582269099 ( 2) 8002.459505434 ( 2) 8433.489514136 ( 2) 9351.795564108 ( 2) 18295.189513914 ( 2) 33469.882567074 ( 2) 58566.602083966 ( 2) 99991.408795035 ( 2) 169345.184508177 ( 2) 288493.065669170 ( 2) 501695.159980850 ( 2) 907632.553926791 ( 2) 1795956.974128362 ( 2) * Block 2 in E1g: Omega = 3/2 * Closed shell, f = 1.0000 -70.511746593 ( 2) -68.148971402 ( 2) -10.421238909 ( 2) -9.938722859 ( 2) * Open shell #1, f = 0.4000 -0.454220642 ( 2) -0.419937982 ( 2) * Virtual eigenvalues, f = 0.0000 0.407106235 ( 2) 0.445065502 ( 2) 2.318412655 ( 2) 2.400209273 ( 2) 10.571257152 ( 2) 10.876308374 ( 2) 38.866530785 ( 2) 39.794937805 ( 2) 120.932916974 ( 2) 123.548534829 ( 2) 343.809565680 ( 2) 351.346265670 ( 2) 943.572598348 ( 2) 967.582484869 ( 2) 2631.252954354 ( 2) 2719.336325001 ( 2) 8002.459505434 ( 2) 8433.489514136 ( 2) * Block 3 in E1g: Omega = 5/2 * Closed shell, f = 1.0000 -68.148971402 ( 2) -9.938722859 ( 2) * Open shell #1, f = 0.4000 -0.419937982 ( 2) * Virtual eigenvalues, f = 0.0000 0.445065502 ( 2) 2.400209273 ( 2) 10.876308374 ( 2) 39.794937804 ( 2) 123.548534828 ( 2) 351.346265667 ( 2) 967.582484865 ( 2) 2719.336324999 ( 2) 8433.489514136 ( 2) * Block 1 in E1u: Omega = 1/2 * Closed shell, f = 1.0000 -428.045079437 ( 2) -378.273511938 ( 2) -96.558910350 ( 2) -85.627801991 ( 2) -19.259897804 ( 2) -16.698855458 ( 2) -2.327811888 ( 2) -2.001417920 ( 2) -1.911423811 ( 2) -1.943917419 ( 2) -0.155122753 ( 2) * Virtual eigenvalues, f = 0.0000 0.241568452 ( 2) 0.504036295 ( 2) 0.517865994 ( 2) 0.185751996 ( 2) 0.028741402 ( 2) 1.659037713 ( 2) 1.665312396 ( 2) 1.763309590 ( 2) 2.052582178 ( 2) 5.063042929 ( 2) 5.102844028 ( 2) 10.213984971 ( 2) 11.511747540 ( 2) 14.548272668 ( 2) 14.640418864 ( 2) 38.949535752 ( 2) 39.179510738 ( 2) 41.172527662 ( 2) 45.515804022 ( 2) 102.425880335 ( 2) 103.157908160 ( 2) 137.294370823 ( 2) 150.376738531 ( 2) 280.342858819 ( 2) 282.926887682 ( 2) 415.274447213 ( 2) 452.268619108 ( 2) 873.716767463 ( 2) 887.043330486 ( 2) 1157.354091092 ( 2) 1256.756334878 ( 2) 2990.277933660 ( 2) 3255.478921080 ( 2) 7244.310979826 ( 2) 7947.888718218 ( 2) 16607.819134406 ( 2) 18411.394414928 ( 2) 36635.968855499 ( 2) 41080.536386213 ( 2) 80150.090492529 ( 2) 90989.952209048 ( 2) 181636.370707239 ( 2) 208947.123213747 ( 2) 461484.249702092 ( 2) 538497.533564193 ( 2) * Block 2 in E1u: Omega = 3/2 * Closed shell, f = 1.0000 -378.273511938 ( 2) -85.627801991 ( 2) -16.698855458 ( 2) -2.001417920 ( 2) -1.911423811 ( 2) -1.943917419 ( 2) * Virtual eigenvalues, f = 0.0000 0.241568452 ( 2) 0.504036295 ( 2) 0.517865994 ( 2) 0.028741401 ( 2) 1.659037713 ( 2) 1.665312396 ( 2) 2.052582178 ( 2) 5.063042929 ( 2) 5.102844028 ( 2) 11.511747540 ( 2) 14.548272668 ( 2) 14.640418864 ( 2) 38.949535752 ( 2) 39.179510738 ( 2) 45.515804023 ( 2) 102.425880335 ( 2) 103.157908160 ( 2) 150.376738532 ( 2) 280.342858819 ( 2) 282.926887682 ( 2) 452.268619108 ( 2) 873.716767462 ( 2) 887.043330486 ( 2) 1256.756334878 ( 2) 3255.478921081 ( 2) 7947.888718218 ( 2) 18411.394414928 ( 2) 41080.536386213 ( 2) 90989.952209048 ( 2) 208947.123213744 ( 2) 538497.533564184 ( 2) * Block 3 in E1u: Omega = 5/2 * Closed shell, f = 1.0000 -2.001417920 ( 2) -1.911423811 ( 2) * Virtual eigenvalues, f = 0.0000 0.504036295 ( 2) 0.517865994 ( 2) 1.659037713 ( 2) 1.665312396 ( 2) 5.063042929 ( 2) 5.102844028 ( 2) 14.548272668 ( 2) 14.640418864 ( 2) 38.949535752 ( 2) 39.179510738 ( 2) 102.425880335 ( 2) 103.157908160 ( 2) 280.342858819 ( 2) 282.926887682 ( 2) 873.716767463 ( 2) 887.043330485 ( 2) * Block 4 in E1u: Omega = 7/2 * Closed shell, f = 1.0000 -1.911423811 ( 2) * Virtual eigenvalues, f = 0.0000 0.517865994 ( 2) 1.665312396 ( 2) 5.102844028 ( 2) 14.640418864 ( 2) 39.179510738 ( 2) 103.157908160 ( 2) 282.926887682 ( 2) 887.043330486 ( 2) * Occupation in fermion symmetry E1g * Inactive orbitals 1/2 1/2 1/2 1/2 3/2 3/2 1/2 5/2 1/2 3/2 1/2 3/2 1/2 5/2 1/2 * Active orbitals 3/2 1/2 5/2 3/2 1/2 * Virtual orbitals 1/2 3/2 1/2 5/2 1/2 3/2 1/2 1/2 3/2 1/2 5/2 3/2 1/2 3/2 1/2 5/2 3/2 1/2 1/2 1/2 3/2 5/2 3/2 1/2 1/2 1/2 3/2 5/2 3/2 1/2 1/2 3/2 1/2 5/2 3/2 1/2 1/2 3/2 1/2 5/2 3/2 1/2 1/2 3/2 1/2 5/2 3/2 1/2 1/2 1/2 3/2 3/2 5/2 1/2 1/2 1/2 1/2 1/2 1/2 1/2 1/2 1/2 1/2 1/2 * Occupation in fermion symmetry E1u * Inactive orbitals 1/2 1/2 3/2 1/2 3/2 1/2 1/2 3/2 1/2 1/2 5/2 1/2 3/2 3/2 5/2 1/2 7/2 3/2 1/2 1/2 * Virtual orbitals 3/2 1/2 5/2 3/2 1/2 7/2 5/2 1/2 3/2 1/2 3/2 1/2 5/2 3/2 1/2 7/2 3/2 1/2 5/2 1/2 3/2 1/2 5/2 1/2 3/2 7/2 1/2 3/2 5/2 1/2 3/2 1/2 5/2 1/2 3/2 1/2 7/2 3/2 5/2 1/2 5/2 3/2 1/2 3/2 7/2 5/2 1/2 3/2 1/2 1/2 3/2 5/2 1/2 7/2 3/2 5/2 1/2 3/2 1/2 5/2 3/2 1/2 3/2 1/2 7/2 5/2 1/2 3/2 1/2 1/2 5/2 3/2 1/2 7/2 3/2 5/2 1/2 3/2 1/2 1/2 3/2 1/2 1/2 3/2 1/2 1/2 1/2 3/2 1/2 3/2 1/2 1/2 3/2 1/2 1/2 3/2 1/2 1/2 3/2 1/2 * Occupation of subblocks E1g: 1/2 3/2 5/2 closed shells (f=1.0000): 9 4 2 open shell #1 (f=0.4000): 2 2 1 virtual shells (f=0.0000): 37 18 9 tot.num. of pos.erg shells: 48 24 12 E1u: 1/2 3/2 5/2 7/2 closed shells (f=1.0000): 11 6 2 1 open shell #1 (f=0.4000): 0 0 0 0 virtual shells (f=0.0000): 45 31 16 8 tot.num. of pos.erg shells: 56 37 18 9 * HOMO - LUMO gap: E(LUMO) : -0.11633369 au (symmetry E1g) - E(HOMO) : -0.15512275 au (symmetry E1u) ------------------------------------------ gap : 0.03878907 au * INFO: E(LUMO) - E(HOMO) small or negative. ************************************************************************** ********************** Mulliken population analysis ********************** ************************************************************************** Fermion ircop E1g ----------------- * Electronic eigenvalue no. 1: -2568.1258636087 (Occupation : f = 1.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W s -------------------------------------- alpha 1.0000 | 1.0000 beta 0.0000 | 0.0000 * Electronic eigenvalue no. 2: -448.45250168324 (Occupation : f = 1.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W s -------------------------------------- alpha 1.0000 | 1.0000 beta 0.0000 | 0.0000 * Electronic eigenvalue no. 3: -105.64086950279 (Occupation : f = 1.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W s -------------------------------------- alpha 1.0000 | 1.0000 beta 0.0000 | 0.0000 * Electronic eigenvalue no. 4: -70.511746592910 (Occupation : f = 1.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L Ag W dzz L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.4000 | 0.0667 0.0667 0.2667 0.0000 0.0000 beta 0.6000 | 0.0000 0.0000 0.0000 0.3000 0.3000 * Electronic eigenvalue no. 5: -70.511746592911 (Occupation : f = 1.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L B1gW dxy L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.8000 | 0.2000 0.2000 0.4000 0.0000 0.0000 beta 0.2000 | 0.0000 0.0000 0.0000 0.1000 0.1000 * Electronic eigenvalue no. 6: -68.148971402240 (Occupation : f = 1.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L B1gW dxy L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.2000 | 0.0500 0.0500 0.1000 0.0000 0.0000 beta 0.8000 | 0.0000 0.0000 0.0000 0.4000 0.4000 * Electronic eigenvalue no. 7: -68.148971402247 (Occupation : f = 1.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L Ag W dzz L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.6000 | 0.1000 0.1000 0.4000 0.0000 0.0000 beta 0.4000 | 0.0000 0.0000 0.0000 0.2000 0.2000 * Electronic eigenvalue no. 8: -68.148971402248 (Occupation : f = 1.0000) m_j= 5/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L B1gW dxy -------------------------------------------------------------------- alpha 1.0000 | 0.2500 0.2500 0.5000 beta 0.0000 | 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 9: -23.070190416609 (Occupation : f = 1.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W s -------------------------------------- alpha 1.0000 | 1.0000 beta 0.0000 | 0.0000 * Electronic eigenvalue no. 10: -10.421238908836 (Occupation : f = 1.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L B1gW dxy L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.8000 | 0.2000 0.2000 0.4000 0.0000 0.0000 beta 0.2000 | 0.0000 0.0000 0.0000 0.1000 0.1000 * Electronic eigenvalue no. 11: -10.421238908859 (Occupation : f = 1.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L Ag W dzz L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.4000 | 0.0667 0.0667 0.2667 0.0000 0.0000 beta 0.6000 | 0.0000 0.0000 0.0000 0.3000 0.3000 * Electronic eigenvalue no. 12: -9.9387228593446 (Occupation : f = 1.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L B1gW dxy L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.2000 | 0.0500 0.0500 0.1000 0.0000 0.0000 beta 0.8000 | 0.0000 0.0000 0.0000 0.4000 0.4000 * Electronic eigenvalue no. 13: -9.9387228593357 (Occupation : f = 1.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L Ag W dzz L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.6000 | 0.1000 0.1000 0.4000 0.0000 0.0000 beta 0.4000 | 0.0000 0.0000 0.0000 0.2000 0.2000 * Electronic eigenvalue no. 14: -9.9387228592920 (Occupation : f = 1.0000) m_j= 5/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L B1gW dxy -------------------------------------------------------------------- alpha 1.0000 | 0.2500 0.2500 0.5000 beta 0.0000 | 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 15: -3.5556345101519 (Occupation : f = 1.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W s -------------------------------------- alpha 1.0000 | 1.0000 beta 0.0000 | 0.0000 * Electronic eigenvalue no. 16: -0.4542206422532 (Occupation : f = 0.4000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L B1gW dxy L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.8000 | 0.2000 0.2000 0.4000 0.0000 0.0000 beta 0.2000 | 0.0000 0.0000 0.0000 0.1000 0.1000 * Electronic eigenvalue no. 17: -0.4542206422458 (Occupation : f = 0.4000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L Ag W dzz L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.4000 | 0.0667 0.0667 0.2667 0.0000 0.0000 beta 0.6000 | 0.0000 0.0000 0.0000 0.3000 0.3000 * Electronic eigenvalue no. 18: -0.4199379818194 (Occupation : f = 0.4000) m_j= 5/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L B1gW dxy -------------------------------------------------------------------- alpha 1.0000 | 0.2500 0.2500 0.5000 beta 0.0000 | 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 19: -0.4199379818542 (Occupation : f = 0.4000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L B1gW dxy L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.2000 | 0.0500 0.0500 0.1000 0.0000 0.0000 beta 0.8000 | 0.0000 0.0000 0.0000 0.4000 0.4000 * Electronic eigenvalue no. 20: -0.4199379818084 (Occupation : f = 0.4000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L Ag W dzz L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.6000 | 0.1000 0.1000 0.4000 0.0000 0.0000 beta 0.4000 | 0.0000 0.0000 0.0000 0.2000 0.2000 * Electronic eigenvalue no. 21: -0.1163336879246 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W s -------------------------------------- alpha 1.0000 | 1.0000 beta 0.0000 | 0.0000 * Electronic eigenvalue no. 22: 0.4071062354188 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L B1gW dxy L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.8000 | 0.2000 0.2000 0.4000 0.0000 0.0000 beta 0.2000 | 0.0000 0.0000 0.0000 0.1000 0.1000 * Electronic eigenvalue no. 23: 0.4071062354250 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L Ag W dzz L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.4000 | 0.0667 0.0667 0.2667 0.0000 0.0000 beta 0.6000 | 0.0000 0.0000 0.0000 0.3000 0.3000 * Electronic eigenvalue no. 24: 0.4450655020176 (Occupation : f = 0.0000) m_j= 5/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L B1gW dxy -------------------------------------------------------------------- alpha 1.0000 | 0.2500 0.2500 0.5000 beta 0.0000 | 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 25: 0.4450655020378 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L Ag W dzz L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.6000 | 0.1000 0.1000 0.4000 0.0000 0.0000 beta 0.4000 | 0.0000 0.0000 0.0000 0.2000 0.2000 * Electronic eigenvalue no. 26: 0.4450655019971 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L B1gW dxy L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.2000 | 0.0500 0.0500 0.1000 0.0000 0.0000 beta 0.8000 | 0.0000 0.0000 0.0000 0.4000 0.4000 * Electronic eigenvalue no. 27: 0.1793680308352 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W s -------------------------------------- alpha 1.0000 | 1.0000 beta 0.0000 | 0.0000 * Electronic eigenvalue no. 28: 2.1345465234589 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W s -------------------------------------- alpha 1.0000 | 1.0000 beta 0.0000 | 0.0000 * Electronic eigenvalue no. 29: 2.3184126547278 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L B1gW dxy L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.8000 | 0.2000 0.2000 0.4000 0.0000 0.0000 beta 0.2000 | 0.0000 0.0000 0.0000 0.1000 0.1000 * Electronic eigenvalue no. 30: 2.3184126547161 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L Ag W dzz L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.4000 | 0.0667 0.0667 0.2667 0.0000 0.0000 beta 0.6000 | 0.0000 0.0000 0.0000 0.3000 0.3000 * Electronic eigenvalue no. 31: 2.4002092727448 (Occupation : f = 0.0000) m_j= 5/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L B1gW dxy -------------------------------------------------------------------- alpha 1.0000 | 0.2500 0.2500 0.5000 beta 0.0000 | 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 32: 2.4002092726011 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L B1gW dxy L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.2000 | 0.0500 0.0500 0.1000 0.0000 0.0000 beta 0.8000 | 0.0000 0.0000 0.0000 0.4000 0.4000 * Electronic eigenvalue no. 33: 2.4002092727614 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L Ag W dzz L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.6000 | 0.1000 0.1000 0.4000 0.0000 0.0000 beta 0.4000 | 0.0000 0.0000 0.0000 0.2000 0.2000 * Electronic eigenvalue no. 34: 10.571257151502 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L B1gW dxy L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.8000 | 0.2000 0.2000 0.4000 0.0000 0.0000 beta 0.2000 | 0.0000 0.0000 0.0000 0.1000 0.1000 * Electronic eigenvalue no. 35: 10.571257151493 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L Ag W dzz L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.4000 | 0.0667 0.0667 0.2667 0.0000 0.0000 beta 0.6000 | 0.0000 0.0000 0.0000 0.3000 0.3000 * Electronic eigenvalue no. 36: 10.876308374175 (Occupation : f = 0.0000) m_j= 5/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L B1gW dxy -------------------------------------------------------------------- alpha 1.0000 | 0.2500 0.2500 0.5000 beta 0.0000 | 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 37: 10.876308374303 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L B1gW dxy L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.2000 | 0.0500 0.0500 0.1000 0.0000 0.0000 beta 0.8000 | 0.0000 0.0000 0.0000 0.4000 0.4000 * Electronic eigenvalue no. 38: 10.876308374252 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L Ag W dzz L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.6000 | 0.1000 0.1000 0.4000 0.0000 0.0000 beta 0.4000 | 0.0000 0.0000 0.0000 0.2000 0.2000 * Electronic eigenvalue no. 39: 15.010742990985 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W s -------------------------------------- alpha 1.0000 | 1.0000 beta 0.0000 | 0.0000 * Electronic eigenvalue no. 40: 38.866530784621 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L Ag W dzz L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.4000 | 0.0667 0.0667 0.2667 0.0000 0.0000 beta 0.6000 | 0.0000 0.0000 0.0000 0.3000 0.3000 * Electronic eigenvalue no. 41: 38.866530784653 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L B1gW dxy L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.8000 | 0.2000 0.2000 0.4000 0.0000 0.0000 beta 0.2000 | 0.0000 0.0000 0.0000 0.1000 0.1000 * Electronic eigenvalue no. 42: 39.794937804426 (Occupation : f = 0.0000) m_j= 5/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L B1gW dxy -------------------------------------------------------------------- alpha 1.0000 | 0.2500 0.2500 0.5000 beta 0.0000 | 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 43: 39.794937805326 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L B1gW dxy L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.2000 | 0.0500 0.0500 0.1000 0.0000 0.0000 beta 0.8000 | 0.0000 0.0000 0.0000 0.4000 0.4000 * Electronic eigenvalue no. 44: 39.794937804479 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L Ag W dzz L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.6000 | 0.1000 0.1000 0.4000 0.0000 0.0000 beta 0.4000 | 0.0000 0.0000 0.0000 0.2000 0.2000 * Electronic eigenvalue no. 45: 68.131201310878 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W s -------------------------------------- alpha 1.0000 | 1.0000 beta 0.0000 | 0.0000 * Electronic eigenvalue no. 46: 120.93291697397 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L Ag W dzz L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.4000 | 0.0667 0.0667 0.2667 0.0000 0.0000 beta 0.6000 | 0.0000 0.0000 0.0000 0.3000 0.3000 * Electronic eigenvalue no. 47: 120.93291697395 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L B1gW dxy L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.8000 | 0.2000 0.2000 0.4000 0.0000 0.0000 beta 0.2000 | 0.0000 0.0000 0.0000 0.1000 0.1000 * Electronic eigenvalue no. 48: 123.54853482758 (Occupation : f = 0.0000) m_j= 5/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L B1gW dxy -------------------------------------------------------------------- alpha 1.0000 | 0.2500 0.2500 0.5000 beta 0.0000 | 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 49: 123.54853482901 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L B1gW dxy L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.2000 | 0.0500 0.0500 0.1000 0.0000 0.0000 beta 0.8000 | 0.0000 0.0000 0.0000 0.4000 0.4000 * Electronic eigenvalue no. 50: 123.54853482752 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L Ag W dzz L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.6000 | 0.1000 0.1000 0.4000 0.0000 0.0000 beta 0.4000 | 0.0000 0.0000 0.0000 0.2000 0.2000 * Electronic eigenvalue no. 51: 237.30547246917 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W s -------------------------------------- alpha 1.0000 | 1.0000 beta 0.0000 | 0.0000 * Electronic eigenvalue no. 52: 343.80956568008 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L B1gW dxy L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.8000 | 0.2000 0.2000 0.4000 0.0000 0.0000 beta 0.2000 | 0.0000 0.0000 0.0000 0.1000 0.1000 * Electronic eigenvalue no. 53: 343.80956568037 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L Ag W dzz L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.4000 | 0.0667 0.0667 0.2667 0.0000 0.0000 beta 0.6000 | 0.0000 0.0000 0.0000 0.3000 0.3000 * Electronic eigenvalue no. 54: 351.34626566696 (Occupation : f = 0.0000) m_j= 5/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L B1gW dxy -------------------------------------------------------------------- alpha 1.0000 | 0.2500 0.2500 0.5000 beta 0.0000 | 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 55: 351.34626566952 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L B1gW dxy L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.2000 | 0.0500 0.0500 0.1000 0.0000 0.0000 beta 0.8000 | 0.0000 0.0000 0.0000 0.4000 0.4000 * Electronic eigenvalue no. 56: 351.34626566683 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L Ag W dzz L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.6000 | 0.1000 0.1000 0.4000 0.0000 0.0000 beta 0.4000 | 0.0000 0.0000 0.0000 0.2000 0.2000 * Electronic eigenvalue no. 57: 699.39100856520 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W s -------------------------------------- alpha 1.0000 | 1.0000 beta 0.0000 | 0.0000 * Electronic eigenvalue no. 58: 943.57259834812 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L B1gW dxy L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.8000 | 0.2000 0.2000 0.4000 0.0000 0.0000 beta 0.2000 | 0.0000 0.0000 0.0000 0.1000 0.1000 * Electronic eigenvalue no. 59: 943.57259834848 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L Ag W dzz L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.4000 | 0.0667 0.0667 0.2667 0.0000 0.0000 beta 0.6000 | 0.0000 0.0000 0.0000 0.3000 0.3000 * Electronic eigenvalue no. 60: 967.58248486520 (Occupation : f = 0.0000) m_j= 5/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L B1gW dxy -------------------------------------------------------------------- alpha 1.0000 | 0.2500 0.2500 0.5000 beta 0.0000 | 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 61: 967.58248486870 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L B1gW dxy L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.2000 | 0.0500 0.0500 0.1000 0.0000 0.0000 beta 0.8000 | 0.0000 0.0000 0.0000 0.4000 0.4000 * Electronic eigenvalue no. 62: 967.58248486477 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L Ag W dzz L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.6000 | 0.1000 0.1000 0.4000 0.0000 0.0000 beta 0.4000 | 0.0000 0.0000 0.0000 0.2000 0.2000 * Electronic eigenvalue no. 63: 1841.9108445441 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W s -------------------------------------- alpha 1.0000 | 1.0000 beta 0.0000 | 0.0000 * Electronic eigenvalue no. 64: 2631.2529543536 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L B1gW dxy L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.8000 | 0.2000 0.2000 0.4000 0.0000 0.0000 beta 0.2000 | 0.0000 0.0000 0.0000 0.1000 0.1000 * Electronic eigenvalue no. 65: 2631.2529543537 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L Ag W dzz L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.4000 | 0.0667 0.0667 0.2667 0.0000 0.0000 beta 0.6000 | 0.0000 0.0000 0.0000 0.3000 0.3000 * Electronic eigenvalue no. 66: 2719.3363249990 (Occupation : f = 0.0000) m_j= 5/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L B1gW dxy -------------------------------------------------------------------- alpha 1.0000 | 0.2500 0.2500 0.5000 beta 0.0000 | 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 67: 2719.3363250007 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L B1gW dxy L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.2000 | 0.0500 0.0500 0.1000 0.0000 0.0000 beta 0.8000 | 0.0000 0.0000 0.0000 0.4000 0.4000 * Electronic eigenvalue no. 68: 2719.3363249988 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L Ag W dzz L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.6000 | 0.1000 0.1000 0.4000 0.0000 0.0000 beta 0.4000 | 0.0000 0.0000 0.0000 0.2000 0.2000 * Electronic eigenvalue no. 69: 4372.5822690985 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W s -------------------------------------- alpha 1.0000 | 1.0000 beta 0.0000 | 0.0000 * Electronic eigenvalue no. 70: 8002.4595054339 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L Ag W dzz L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.4000 | 0.0667 0.0667 0.2667 0.0000 0.0000 beta 0.6000 | 0.0000 0.0000 0.0000 0.3000 0.3000 * Electronic eigenvalue no. 71: 8002.4595054339 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L B1gW dxy L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.8000 | 0.2000 0.2000 0.4000 0.0000 0.0000 beta 0.2000 | 0.0000 0.0000 0.0000 0.1000 0.1000 * Electronic eigenvalue no. 72: 8433.4895141365 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L B1gW dxy L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.2000 | 0.0500 0.0500 0.1000 0.0000 0.0000 beta 0.8000 | 0.0000 0.0000 0.0000 0.4000 0.4000 * Electronic eigenvalue no. 73: 8433.4895141364 (Occupation : f = 0.0000) m_j= 5/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L B1gW dxy -------------------------------------------------------------------- alpha 1.0000 | 0.2500 0.2500 0.5000 beta 0.0000 | 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 74: 8433.4895141363 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W dxx L Ag W dyy L Ag W dzz L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------- alpha 0.6000 | 0.1000 0.1000 0.4000 0.0000 0.0000 beta 0.4000 | 0.0000 0.0000 0.0000 0.2000 0.2000 * Electronic eigenvalue no. 75: 9351.7955641079 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W s -------------------------------------- alpha 1.0000 | 1.0000 beta 0.0000 | 0.0000 * Electronic eigenvalue no. 76: 18295.189513914 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W s -------------------------------------- alpha 1.0000 | 1.0000 beta 0.0000 | 0.0000 * Electronic eigenvalue no. 77: 33469.882567074 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W s -------------------------------------- alpha 1.0000 | 1.0000 beta 0.0000 | 0.0000 * Electronic eigenvalue no. 78: 58566.602083966 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W s -------------------------------------- alpha 1.0000 | 1.0000 beta 0.0000 | 0.0000 * Electronic eigenvalue no. 79: 99991.408795035 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W s -------------------------------------- alpha 1.0000 | 1.0000 beta 0.0000 | 0.0000 * Electronic eigenvalue no. 80: 169345.18450818 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W s -------------------------------------- alpha 1.0000 | 1.0000 beta 0.0000 | 0.0000 * Electronic eigenvalue no. 81: 288493.06566917 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W s -------------------------------------- alpha 1.0000 | 1.0000 beta 0.0000 | 0.0000 * Electronic eigenvalue no. 82: 501695.15998085 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W s -------------------------------------- alpha 1.0000 | 1.0000 beta 0.0000 | 0.0000 * Electronic eigenvalue no. 83: 907632.55392679 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W s -------------------------------------- alpha 1.0000 | 1.0000 beta 0.0000 | 0.0000 * Electronic eigenvalue no. 84: 1795956.9741284 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L Ag W s -------------------------------------- alpha 1.0000 | 1.0000 beta 0.0000 | 0.0000 ** Total gross population of fermion ircop E1g ** Gross Total | L Ag W s L Ag W dxx L Ag W dyy L Ag W dzz L B1gW dxy L B2gW dxz L B3gW dyz -------------------------------------------------------------------------------------------------------------------------------- total 34.00000 | 10.00000 3.20000 3.20000 3.20000 4.80000 4.80000 4.80000 Fermion ircop E1u ----------------- * Electronic eigenvalue no. 1: -428.04507943659 (Occupation : f = 1.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py L B1uW pz -------------------------------------------------------------------- alpha 0.3333 | 0.0000 0.0000 0.3333 beta 0.6667 | 0.3333 0.3333 0.0000 * Electronic eigenvalue no. 2: -378.27351193831 (Occupation : f = 1.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py L B1uW pz -------------------------------------------------------------------- alpha 0.6667 | 0.0000 0.0000 0.6667 beta 0.3333 | 0.1667 0.1667 0.0000 * Electronic eigenvalue no. 3: -378.27351193830 (Occupation : f = 1.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py ----------------------------------------------------- alpha 0.0000 | 0.0000 0.0000 beta 1.0000 | 0.5000 0.5000 * Electronic eigenvalue no. 4: -96.558910350083 (Occupation : f = 1.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py L B1uW pz -------------------------------------------------------------------- alpha 0.3333 | 0.0000 0.0000 0.3333 beta 0.6667 | 0.3333 0.3333 0.0000 * Electronic eigenvalue no. 5: -85.627801991254 (Occupation : f = 1.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py ----------------------------------------------------- alpha 0.0000 | 0.0000 0.0000 beta 1.0000 | 0.5000 0.5000 * Electronic eigenvalue no. 6: -85.627801991284 (Occupation : f = 1.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py L B1uW pz -------------------------------------------------------------------- alpha 0.6667 | 0.0000 0.0000 0.6667 beta 0.3333 | 0.1667 0.1667 0.0000 * Electronic eigenvalue no. 7: -19.259897803908 (Occupation : f = 1.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py L B1uW pz -------------------------------------------------------------------- alpha 0.3333 | 0.0000 0.0000 0.3333 beta 0.6667 | 0.3333 0.3333 0.0000 * Electronic eigenvalue no. 8: -16.698855458272 (Occupation : f = 1.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py ----------------------------------------------------- alpha 0.0000 | 0.0000 0.0000 beta 1.0000 | 0.5000 0.5000 * Electronic eigenvalue no. 9: -16.698855458271 (Occupation : f = 1.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py L B1uW pz -------------------------------------------------------------------- alpha 0.6667 | 0.0000 0.0000 0.6667 beta 0.3333 | 0.1667 0.1667 0.0000 * Electronic eigenvalue no. 10: -2.3278118875089 (Occupation : f = 1.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py L B1uW pz -------------------------------------------------------------------- alpha 0.3333 | 0.0000 0.0000 0.3333 beta 0.6667 | 0.3333 0.3333 0.0000 * Electronic eigenvalue no. 11: -2.0014179203061 (Occupation : f = 1.0000) m_j= 5/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B2uW fxxy L B2uW fyyy L B1uW fxxz L B1uW fyyz L Au W fxyz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.1429 | 0.0000 0.0000 0.0000 0.0000 0.0357 0.0357 0.0714 beta 0.8571 | 0.1071 0.3214 0.3214 0.1071 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 12: -2.0014179202972 (Occupation : f = 1.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B3uW fxzz L B2uW fxxy L B2uW fyyy L B2uW fyzz L B1uW fxxz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.4286 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1286 beta 0.5714 | 0.0429 0.0143 0.2286 0.0143 0.0429 0.2286 0.0000 Gross | L B1uW fyyz L B1uW fzzz -------------------------------------- alpha | 0.1286 0.1714 beta | 0.0000 0.0000 * Electronic eigenvalue no. 13: -2.0014179203063 (Occupation : f = 1.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B3uW fxzz L B2uW fxxy L B2uW fyyy L B2uW fyzz L B1uW fxxz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.7143 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1786 beta 0.2857 | 0.0214 0.0071 0.1143 0.0071 0.0214 0.1143 0.0000 Gross | L B1uW fyyz L Au W fxyz -------------------------------------- alpha | 0.1786 0.3571 beta | 0.0000 0.0000 * Electronic eigenvalue no. 14: -1.9114238113661 (Occupation : f = 1.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B3uW fxzz L B2uW fxxy L B2uW fyyy L B2uW fyzz L B1uW fxxz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.2857 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0714 beta 0.7143 | 0.0536 0.0179 0.2857 0.0179 0.0536 0.2857 0.0000 Gross | L B1uW fyyz L Au W fxyz -------------------------------------- alpha | 0.0714 0.1429 beta | 0.0000 0.0000 * Electronic eigenvalue no. 15: -1.9114238113496 (Occupation : f = 1.0000) m_j= 5/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B2uW fxxy L B2uW fyyy L B1uW fxxz L B1uW fyyz L Au W fxyz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.8571 | 0.0000 0.0000 0.0000 0.0000 0.2143 0.2143 0.4286 beta 0.1429 | 0.0179 0.0536 0.0536 0.0179 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 16: -1.9114238113495 (Occupation : f = 1.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B3uW fxzz L B2uW fxxy L B2uW fyyy L B2uW fyzz L B1uW fxxz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.5714 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1714 beta 0.4286 | 0.0321 0.0107 0.1714 0.0107 0.0321 0.1714 0.0000 Gross | L B1uW fyyz L B1uW fzzz -------------------------------------- alpha | 0.1714 0.2286 beta | 0.0000 0.0000 * Electronic eigenvalue no. 17: -1.9114238113631 (Occupation : f = 1.0000) m_j= -7/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B2uW fxxy L B2uW fyyy ----------------------------------------------------------------------------------- alpha 0.0000 | 0.0000 0.0000 0.0000 0.0000 beta 1.0000 | 0.1250 0.3750 0.3750 0.1250 * Electronic eigenvalue no. 18: -1.9439174188724 (Occupation : f = 1.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py ----------------------------------------------------- alpha 0.0000 | 0.0000 0.0000 beta 1.0000 | 0.5000 0.5000 * Electronic eigenvalue no. 19: -1.9439174188808 (Occupation : f = 1.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py L B1uW pz -------------------------------------------------------------------- alpha 0.6667 | 0.0000 0.0000 0.6667 beta 0.3333 | 0.1667 0.1667 0.0000 * Electronic eigenvalue no. 20: -0.1551227533357 (Occupation : f = 1.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py L B1uW pz -------------------------------------------------------------------- alpha 0.3333 | 0.0000 0.0000 0.3333 beta 0.6667 | 0.3333 0.3333 0.0000 * Electronic eigenvalue no. 21: 0.2415684520749 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py ----------------------------------------------------- alpha 0.0000 | 0.0000 0.0000 beta 1.0000 | 0.5000 0.5000 * Electronic eigenvalue no. 22: 0.2415684520518 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py L B1uW pz -------------------------------------------------------------------- alpha 0.6667 | 0.0000 0.0000 0.6667 beta 0.3333 | 0.1667 0.1667 0.0000 * Electronic eigenvalue no. 23: 0.5040362948536 (Occupation : f = 0.0000) m_j= 5/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B2uW fxxy L B2uW fyyy L B1uW fxxz L B1uW fyyz L Au W fxyz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.1429 | 0.0000 0.0000 0.0000 0.0000 0.0357 0.0357 0.0714 beta 0.8571 | 0.1071 0.3214 0.3214 0.1071 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 24: 0.5040362948474 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B3uW fxzz L B2uW fxxy L B2uW fyyy L B2uW fyzz L B1uW fxxz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.7143 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1786 beta 0.2857 | 0.0214 0.0071 0.1143 0.0071 0.0214 0.1143 0.0000 Gross | L B1uW fyyz L Au W fxyz -------------------------------------- alpha | 0.1786 0.3571 beta | 0.0000 0.0000 * Electronic eigenvalue no. 25: 0.5040362948383 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B3uW fxzz L B2uW fxxy L B2uW fyyy L B2uW fyzz L B1uW fxxz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.4286 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1286 beta 0.5714 | 0.0429 0.0143 0.2286 0.0143 0.0429 0.2286 0.0000 Gross | L B1uW fyyz L B1uW fzzz -------------------------------------- alpha | 0.1286 0.1714 beta | 0.0000 0.0000 * Electronic eigenvalue no. 26: 0.5178659942111 (Occupation : f = 0.0000) m_j= -7/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B2uW fxxy L B2uW fyyy ----------------------------------------------------------------------------------- alpha 0.0000 | 0.0000 0.0000 0.0000 0.0000 beta 1.0000 | 0.1250 0.3750 0.3750 0.1250 * Electronic eigenvalue no. 27: 0.5178659942018 (Occupation : f = 0.0000) m_j= 5/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B2uW fxxy L B2uW fyyy L B1uW fxxz L B1uW fyyz L Au W fxyz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.8571 | 0.0000 0.0000 0.0000 0.0000 0.2143 0.2143 0.4286 beta 0.1429 | 0.0179 0.0536 0.0536 0.0179 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 28: 0.5178659941982 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B3uW fxzz L B2uW fxxy L B2uW fyyy L B2uW fyzz L B1uW fxxz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.5714 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1714 beta 0.4286 | 0.0321 0.0107 0.1714 0.0107 0.0321 0.1714 0.0000 Gross | L B1uW fyyz L B1uW fzzz -------------------------------------- alpha | 0.1714 0.2286 beta | 0.0000 0.0000 * Electronic eigenvalue no. 29: 0.5178659941882 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B3uW fxzz L B2uW fxxy L B2uW fyyy L B2uW fyzz L B1uW fxxz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.2857 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0714 beta 0.7143 | 0.0536 0.0179 0.2857 0.0179 0.0536 0.2857 0.0000 Gross | L B1uW fyyz L Au W fxyz -------------------------------------- alpha | 0.0714 0.1429 beta | 0.0000 0.0000 * Electronic eigenvalue no. 30: 0.1857519959220 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py L B1uW pz -------------------------------------------------------------------- alpha 0.3333 | 0.0000 0.0000 0.3333 beta 0.6667 | 0.3333 0.3333 0.0000 * Electronic eigenvalue no. 31: 0.287414015E-01 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py ----------------------------------------------------- alpha 0.0000 | 0.0000 0.0000 beta 1.0000 | 0.5000 0.5000 * Electronic eigenvalue no. 32: 0.287414015E-01 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py L B1uW pz -------------------------------------------------------------------- alpha 0.6667 | 0.0000 0.0000 0.6667 beta 0.3333 | 0.1667 0.1667 0.0000 * Electronic eigenvalue no. 33: 1.6590377129663 (Occupation : f = 0.0000) m_j= 5/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B2uW fxxy L B2uW fyyy L B1uW fxxz L B1uW fyyz L Au W fxyz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.1429 | 0.0000 0.0000 0.0000 0.0000 0.0357 0.0357 0.0714 beta 0.8571 | 0.1071 0.3214 0.3214 0.1071 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 34: 1.6590377129919 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B3uW fxzz L B2uW fxxy L B2uW fyyy L B2uW fyzz L B1uW fxxz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.7143 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1786 beta 0.2857 | 0.0214 0.0071 0.1143 0.0071 0.0214 0.1143 0.0000 Gross | L B1uW fyyz L Au W fxyz -------------------------------------- alpha | 0.1786 0.3571 beta | 0.0000 0.0000 * Electronic eigenvalue no. 35: 1.6590377129607 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B3uW fxzz L B2uW fxxy L B2uW fyyy L B2uW fyzz L B1uW fxxz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.4286 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1286 beta 0.5714 | 0.0429 0.0143 0.2286 0.0143 0.0429 0.2286 0.0000 Gross | L B1uW fyyz L B1uW fzzz -------------------------------------- alpha | 0.1286 0.1714 beta | 0.0000 0.0000 * Electronic eigenvalue no. 36: 1.6653123957719 (Occupation : f = 0.0000) m_j= -7/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B2uW fxxy L B2uW fyyy ----------------------------------------------------------------------------------- alpha 0.0000 | 0.0000 0.0000 0.0000 0.0000 beta 1.0000 | 0.1250 0.3750 0.3750 0.1250 * Electronic eigenvalue no. 37: 1.6653123957969 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B3uW fxzz L B2uW fxxy L B2uW fyyy L B2uW fyzz L B1uW fxxz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.2857 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0714 beta 0.7143 | 0.0536 0.0179 0.2857 0.0179 0.0536 0.2857 0.0000 Gross | L B1uW fyyz L Au W fxyz -------------------------------------- alpha | 0.0714 0.1429 beta | 0.0000 0.0000 * Electronic eigenvalue no. 38: 1.6653123957602 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B3uW fxzz L B2uW fxxy L B2uW fyyy L B2uW fyzz L B1uW fxxz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.5714 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1714 beta 0.4286 | 0.0321 0.0107 0.1714 0.0107 0.0321 0.1714 0.0000 Gross | L B1uW fyyz L B1uW fzzz -------------------------------------- alpha | 0.1714 0.2286 beta | 0.0000 0.0000 * Electronic eigenvalue no. 39: 1.6653123957770 (Occupation : f = 0.0000) m_j= 5/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B2uW fxxy L B2uW fyyy L B1uW fxxz L B1uW fyyz L Au W fxyz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.8571 | 0.0000 0.0000 0.0000 0.0000 0.2143 0.2143 0.4286 beta 0.1429 | 0.0179 0.0536 0.0536 0.0179 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 40: 1.7633095901894 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py L B1uW pz -------------------------------------------------------------------- alpha 0.3333 | 0.0000 0.0000 0.3333 beta 0.6667 | 0.3333 0.3333 0.0000 * Electronic eigenvalue no. 41: 2.0525821776790 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py ----------------------------------------------------- alpha 0.0000 | 0.0000 0.0000 beta 1.0000 | 0.5000 0.5000 * Electronic eigenvalue no. 42: 2.0525821776486 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py L B1uW pz -------------------------------------------------------------------- alpha 0.6667 | 0.0000 0.0000 0.6667 beta 0.3333 | 0.1667 0.1667 0.0000 * Electronic eigenvalue no. 43: 5.0630429294064 (Occupation : f = 0.0000) m_j= 5/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B2uW fxxy L B2uW fyyy L B1uW fxxz L B1uW fyyz L Au W fxyz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.1429 | 0.0000 0.0000 0.0000 0.0000 0.0357 0.0357 0.0714 beta 0.8571 | 0.1071 0.3214 0.3214 0.1071 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 44: 5.0630429293854 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B3uW fxzz L B2uW fxxy L B2uW fyyy L B2uW fyzz L B1uW fxxz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.4286 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1286 beta 0.5714 | 0.0429 0.0143 0.2286 0.0143 0.0429 0.2286 0.0000 Gross | L B1uW fyyz L B1uW fzzz -------------------------------------- alpha | 0.1286 0.1714 beta | 0.0000 0.0000 * Electronic eigenvalue no. 45: 5.0630429293901 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B3uW fxzz L B2uW fxxy L B2uW fyyy L B2uW fyzz L B1uW fxxz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.7143 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1786 beta 0.2857 | 0.0214 0.0071 0.1143 0.0071 0.0214 0.1143 0.0000 Gross | L B1uW fyyz L Au W fxyz -------------------------------------- alpha | 0.1786 0.3571 beta | 0.0000 0.0000 * Electronic eigenvalue no. 46: 5.1028440283777 (Occupation : f = 0.0000) m_j= -7/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B2uW fxxy L B2uW fyyy ----------------------------------------------------------------------------------- alpha 0.0000 | 0.0000 0.0000 0.0000 0.0000 beta 1.0000 | 0.1250 0.3750 0.3750 0.1250 * Electronic eigenvalue no. 47: 5.1028440283003 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B3uW fxzz L B2uW fxxy L B2uW fyyy L B2uW fyzz L B1uW fxxz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.5714 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1714 beta 0.4286 | 0.0321 0.0107 0.1714 0.0107 0.0321 0.1714 0.0000 Gross | L B1uW fyyz L B1uW fzzz -------------------------------------- alpha | 0.1714 0.2286 beta | 0.0000 0.0000 * Electronic eigenvalue no. 48: 5.1028440284179 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B3uW fxzz L B2uW fxxy L B2uW fyyy L B2uW fyzz L B1uW fxxz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.2857 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0714 beta 0.7143 | 0.0536 0.0179 0.2857 0.0179 0.0536 0.2857 0.0000 Gross | L B1uW fyyz L Au W fxyz -------------------------------------- alpha | 0.0714 0.1429 beta | 0.0000 0.0000 * Electronic eigenvalue no. 49: 5.1028440283441 (Occupation : f = 0.0000) m_j= 5/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B2uW fxxy L B2uW fyyy L B1uW fxxz L B1uW fyyz L Au W fxyz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.8571 | 0.0000 0.0000 0.0000 0.0000 0.2143 0.2143 0.4286 beta 0.1429 | 0.0179 0.0536 0.0536 0.0179 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 50: 10.213984971175 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py L B1uW pz -------------------------------------------------------------------- alpha 0.3333 | 0.0000 0.0000 0.3333 beta 0.6667 | 0.3333 0.3333 0.0000 * Electronic eigenvalue no. 51: 11.511747540253 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py ----------------------------------------------------- alpha 0.0000 | 0.0000 0.0000 beta 1.0000 | 0.5000 0.5000 * Electronic eigenvalue no. 52: 11.511747540078 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py L B1uW pz -------------------------------------------------------------------- alpha 0.6667 | 0.0000 0.0000 0.6667 beta 0.3333 | 0.1667 0.1667 0.0000 * Electronic eigenvalue no. 53: 14.548272668005 (Occupation : f = 0.0000) m_j= 5/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B2uW fxxy L B2uW fyyy L B1uW fxxz L B1uW fyyz L Au W fxyz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.1429 | 0.0000 0.0000 0.0000 0.0000 0.0357 0.0357 0.0714 beta 0.8571 | 0.1071 0.3214 0.3214 0.1071 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 54: 14.548272667975 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B3uW fxzz L B2uW fxxy L B2uW fyyy L B2uW fyzz L B1uW fxxz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.4286 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1286 beta 0.5714 | 0.0429 0.0143 0.2286 0.0143 0.0429 0.2286 0.0000 Gross | L B1uW fyyz L B1uW fzzz -------------------------------------- alpha | 0.1286 0.1714 beta | 0.0000 0.0000 * Electronic eigenvalue no. 55: 14.548272667958 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B3uW fxzz L B2uW fxxy L B2uW fyyy L B2uW fyzz L B1uW fxxz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.7143 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1786 beta 0.2857 | 0.0214 0.0071 0.1143 0.0071 0.0214 0.1143 0.0000 Gross | L B1uW fyyz L Au W fxyz -------------------------------------- alpha | 0.1786 0.3571 beta | 0.0000 0.0000 * Electronic eigenvalue no. 56: 14.640418863955 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B3uW fxzz L B2uW fxxy L B2uW fyyy L B2uW fyzz L B1uW fxxz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.5714 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1714 beta 0.4286 | 0.0321 0.0107 0.1714 0.0107 0.0321 0.1714 0.0000 Gross | L B1uW fyyz L B1uW fzzz -------------------------------------- alpha | 0.1714 0.2286 beta | 0.0000 0.0000 * Electronic eigenvalue no. 57: 14.640418864104 (Occupation : f = 0.0000) m_j= -7/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B2uW fxxy L B2uW fyyy ----------------------------------------------------------------------------------- alpha 0.0000 | 0.0000 0.0000 0.0000 0.0000 beta 1.0000 | 0.1250 0.3750 0.3750 0.1250 * Electronic eigenvalue no. 58: 14.640418864196 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B3uW fxzz L B2uW fxxy L B2uW fyyy L B2uW fyzz L B1uW fxxz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.2857 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0714 beta 0.7143 | 0.0536 0.0179 0.2857 0.0179 0.0536 0.2857 0.0000 Gross | L B1uW fyyz L Au W fxyz -------------------------------------- alpha | 0.0714 0.1429 beta | 0.0000 0.0000 * Electronic eigenvalue no. 59: 14.640418864028 (Occupation : f = 0.0000) m_j= 5/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B2uW fxxy L B2uW fyyy L B1uW fxxz L B1uW fyyz L Au W fxyz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.8571 | 0.0000 0.0000 0.0000 0.0000 0.2143 0.2143 0.4286 beta 0.1429 | 0.0179 0.0536 0.0536 0.0179 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 60: 38.949535751652 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B3uW fxzz L B2uW fxxy L B2uW fyyy L B2uW fyzz L B1uW fxxz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.4286 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1286 beta 0.5714 | 0.0429 0.0143 0.2286 0.0143 0.0429 0.2286 0.0000 Gross | L B1uW fyyz L B1uW fzzz -------------------------------------- alpha | 0.1286 0.1714 beta | 0.0000 0.0000 * Electronic eigenvalue no. 61: 38.949535751682 (Occupation : f = 0.0000) m_j= 5/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B2uW fxxy L B2uW fyyy L B1uW fxxz L B1uW fyyz L Au W fxyz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.1429 | 0.0000 0.0000 0.0000 0.0000 0.0357 0.0357 0.0714 beta 0.8571 | 0.1071 0.3214 0.3214 0.1071 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 62: 38.949535751601 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B3uW fxzz L B2uW fxxy L B2uW fyyy L B2uW fyzz L B1uW fxxz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.7143 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1786 beta 0.2857 | 0.0214 0.0071 0.1143 0.0071 0.0214 0.1143 0.0000 Gross | L B1uW fyyz L Au W fxyz -------------------------------------- alpha | 0.1786 0.3571 beta | 0.0000 0.0000 * Electronic eigenvalue no. 63: 39.179510737612 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B3uW fxzz L B2uW fxxy L B2uW fyyy L B2uW fyzz L B1uW fxxz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.5714 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1714 beta 0.4286 | 0.0321 0.0107 0.1714 0.0107 0.0321 0.1714 0.0000 Gross | L B1uW fyyz L B1uW fzzz -------------------------------------- alpha | 0.1714 0.2286 beta | 0.0000 0.0000 * Electronic eigenvalue no. 64: 39.179510737703 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B3uW fxzz L B2uW fxxy L B2uW fyyy L B2uW fyzz L B1uW fxxz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.2857 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0714 beta 0.7143 | 0.0536 0.0179 0.2857 0.0179 0.0536 0.2857 0.0000 Gross | L B1uW fyyz L Au W fxyz -------------------------------------- alpha | 0.0714 0.1429 beta | 0.0000 0.0000 * Electronic eigenvalue no. 65: 39.179510737692 (Occupation : f = 0.0000) m_j= -7/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B2uW fxxy L B2uW fyyy ----------------------------------------------------------------------------------- alpha 0.0000 | 0.0000 0.0000 0.0000 0.0000 beta 1.0000 | 0.1250 0.3750 0.3750 0.1250 * Electronic eigenvalue no. 66: 39.179510737691 (Occupation : f = 0.0000) m_j= 5/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B2uW fxxy L B2uW fyyy L B1uW fxxz L B1uW fyyz L Au W fxyz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.8571 | 0.0000 0.0000 0.0000 0.0000 0.2143 0.2143 0.4286 beta 0.1429 | 0.0179 0.0536 0.0536 0.0179 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 67: 41.172527661909 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py L B1uW pz -------------------------------------------------------------------- alpha 0.3333 | 0.0000 0.0000 0.3333 beta 0.6667 | 0.3333 0.3333 0.0000 * Electronic eigenvalue no. 68: 45.515804023369 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py ----------------------------------------------------- alpha 0.0000 | 0.0000 0.0000 beta 1.0000 | 0.5000 0.5000 * Electronic eigenvalue no. 69: 45.515804021533 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py L B1uW pz -------------------------------------------------------------------- alpha 0.6667 | 0.0000 0.0000 0.6667 beta 0.3333 | 0.1667 0.1667 0.0000 * Electronic eigenvalue no. 70: 102.42588033486 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B3uW fxzz L B2uW fxxy L B2uW fyyy L B2uW fyzz L B1uW fxxz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.4286 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1286 beta 0.5714 | 0.0429 0.0143 0.2286 0.0143 0.0429 0.2286 0.0000 Gross | L B1uW fyyz L B1uW fzzz -------------------------------------- alpha | 0.1286 0.1714 beta | 0.0000 0.0000 * Electronic eigenvalue no. 71: 102.42588033485 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B3uW fxzz L B2uW fxxy L B2uW fyyy L B2uW fyzz L B1uW fxxz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.7143 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1786 beta 0.2857 | 0.0214 0.0071 0.1143 0.0071 0.0214 0.1143 0.0000 Gross | L B1uW fyyz L Au W fxyz -------------------------------------- alpha | 0.1786 0.3571 beta | 0.0000 0.0000 * Electronic eigenvalue no. 72: 102.42588033484 (Occupation : f = 0.0000) m_j= 5/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B2uW fxxy L B2uW fyyy L B1uW fxxz L B1uW fyyz L Au W fxyz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.1429 | 0.0000 0.0000 0.0000 0.0000 0.0357 0.0357 0.0714 beta 0.8571 | 0.1071 0.3214 0.3214 0.1071 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 73: 103.15790816023 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B3uW fxzz L B2uW fxxy L B2uW fyyy L B2uW fyzz L B1uW fxxz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.5714 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1714 beta 0.4286 | 0.0321 0.0107 0.1714 0.0107 0.0321 0.1714 0.0000 Gross | L B1uW fyyz L B1uW fzzz -------------------------------------- alpha | 0.1714 0.2286 beta | 0.0000 0.0000 * Electronic eigenvalue no. 74: 103.15790816007 (Occupation : f = 0.0000) m_j= -7/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B2uW fxxy L B2uW fyyy ----------------------------------------------------------------------------------- alpha 0.0000 | 0.0000 0.0000 0.0000 0.0000 beta 1.0000 | 0.1250 0.3750 0.3750 0.1250 * Electronic eigenvalue no. 75: 103.15790815999 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B3uW fxzz L B2uW fxxy L B2uW fyyy L B2uW fyzz L B1uW fxxz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.2857 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0714 beta 0.7143 | 0.0536 0.0179 0.2857 0.0179 0.0536 0.2857 0.0000 Gross | L B1uW fyyz L Au W fxyz -------------------------------------- alpha | 0.0714 0.1429 beta | 0.0000 0.0000 * Electronic eigenvalue no. 76: 103.15790816035 (Occupation : f = 0.0000) m_j= 5/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B2uW fxxy L B2uW fyyy L B1uW fxxz L B1uW fyyz L Au W fxyz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.8571 | 0.0000 0.0000 0.0000 0.0000 0.2143 0.2143 0.4286 beta 0.1429 | 0.0179 0.0536 0.0536 0.0179 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 77: 137.29437082289 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py L B1uW pz -------------------------------------------------------------------- alpha 0.3333 | 0.0000 0.0000 0.3333 beta 0.6667 | 0.3333 0.3333 0.0000 * Electronic eigenvalue no. 78: 150.37673853157 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py ----------------------------------------------------- alpha 0.0000 | 0.0000 0.0000 beta 1.0000 | 0.5000 0.5000 * Electronic eigenvalue no. 79: 150.37673853109 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py L B1uW pz -------------------------------------------------------------------- alpha 0.6667 | 0.0000 0.0000 0.6667 beta 0.3333 | 0.1667 0.1667 0.0000 * Electronic eigenvalue no. 80: 280.34285881931 (Occupation : f = 0.0000) m_j= 5/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B2uW fxxy L B2uW fyyy L B1uW fxxz L B1uW fyyz L Au W fxyz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.1429 | 0.0000 0.0000 0.0000 0.0000 0.0357 0.0357 0.0714 beta 0.8571 | 0.1071 0.3214 0.3214 0.1071 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 81: 280.34285881928 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B3uW fxzz L B2uW fxxy L B2uW fyyy L B2uW fyzz L B1uW fxxz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.7143 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1786 beta 0.2857 | 0.0214 0.0071 0.1143 0.0071 0.0214 0.1143 0.0000 Gross | L B1uW fyyz L Au W fxyz -------------------------------------- alpha | 0.1786 0.3571 beta | 0.0000 0.0000 * Electronic eigenvalue no. 82: 280.34285881931 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B3uW fxzz L B2uW fxxy L B2uW fyyy L B2uW fyzz L B1uW fxxz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.4286 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1286 beta 0.5714 | 0.0429 0.0143 0.2286 0.0143 0.0429 0.2286 0.0000 Gross | L B1uW fyyz L B1uW fzzz -------------------------------------- alpha | 0.1286 0.1714 beta | 0.0000 0.0000 * Electronic eigenvalue no. 83: 282.92688768191 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B3uW fxzz L B2uW fxxy L B2uW fyyy L B2uW fyzz L B1uW fxxz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.2857 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0714 beta 0.7143 | 0.0536 0.0179 0.2857 0.0179 0.0536 0.2857 0.0000 Gross | L B1uW fyyz L Au W fxyz -------------------------------------- alpha | 0.0714 0.1429 beta | 0.0000 0.0000 * Electronic eigenvalue no. 84: 282.92688768198 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B3uW fxzz L B2uW fxxy L B2uW fyyy L B2uW fyzz L B1uW fxxz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.5714 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1714 beta 0.4286 | 0.0321 0.0107 0.1714 0.0107 0.0321 0.1714 0.0000 Gross | L B1uW fyyz L B1uW fzzz -------------------------------------- alpha | 0.1714 0.2286 beta | 0.0000 0.0000 * Electronic eigenvalue no. 85: 282.92688768185 (Occupation : f = 0.0000) m_j= -7/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B2uW fxxy L B2uW fyyy ----------------------------------------------------------------------------------- alpha 0.0000 | 0.0000 0.0000 0.0000 0.0000 beta 1.0000 | 0.1250 0.3750 0.3750 0.1250 * Electronic eigenvalue no. 86: 282.92688768199 (Occupation : f = 0.0000) m_j= 5/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B2uW fxxy L B2uW fyyy L B1uW fxxz L B1uW fyyz L Au W fxyz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.8571 | 0.0000 0.0000 0.0000 0.0000 0.2143 0.2143 0.4286 beta 0.1429 | 0.0179 0.0536 0.0536 0.0179 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 87: 415.27444721321 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py L B1uW pz -------------------------------------------------------------------- alpha 0.3333 | 0.0000 0.0000 0.3333 beta 0.6667 | 0.3333 0.3333 0.0000 * Electronic eigenvalue no. 88: 452.26861910844 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py ----------------------------------------------------- alpha 0.0000 | 0.0000 0.0000 beta 1.0000 | 0.5000 0.5000 * Electronic eigenvalue no. 89: 452.26861910849 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py L B1uW pz -------------------------------------------------------------------- alpha 0.6667 | 0.0000 0.0000 0.6667 beta 0.3333 | 0.1667 0.1667 0.0000 * Electronic eigenvalue no. 90: 873.71676746251 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B3uW fxzz L B2uW fxxy L B2uW fyyy L B2uW fyzz L B1uW fxxz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.4286 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1286 beta 0.5714 | 0.0429 0.0143 0.2286 0.0143 0.0429 0.2286 0.0000 Gross | L B1uW fyyz L B1uW fzzz -------------------------------------- alpha | 0.1286 0.1714 beta | 0.0000 0.0000 * Electronic eigenvalue no. 91: 873.71676746253 (Occupation : f = 0.0000) m_j= 5/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B2uW fxxy L B2uW fyyy L B1uW fxxz L B1uW fyyz L Au W fxyz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.1429 | 0.0000 0.0000 0.0000 0.0000 0.0357 0.0357 0.0714 beta 0.8571 | 0.1071 0.3214 0.3214 0.1071 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 92: 873.71676746244 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B3uW fxzz L B2uW fxxy L B2uW fyyy L B2uW fyzz L B1uW fxxz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.7143 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1786 beta 0.2857 | 0.0214 0.0071 0.1143 0.0071 0.0214 0.1143 0.0000 Gross | L B1uW fyyz L Au W fxyz -------------------------------------- alpha | 0.1786 0.3571 beta | 0.0000 0.0000 * Electronic eigenvalue no. 93: 887.04333048553 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B3uW fxzz L B2uW fxxy L B2uW fyyy L B2uW fyzz L B1uW fxxz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.5714 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1714 beta 0.4286 | 0.0321 0.0107 0.1714 0.0107 0.0321 0.1714 0.0000 Gross | L B1uW fyyz L B1uW fzzz -------------------------------------- alpha | 0.1714 0.2286 beta | 0.0000 0.0000 * Electronic eigenvalue no. 94: 887.04333048556 (Occupation : f = 0.0000) m_j= -7/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B2uW fxxy L B2uW fyyy ----------------------------------------------------------------------------------- alpha 0.0000 | 0.0000 0.0000 0.0000 0.0000 beta 1.0000 | 0.1250 0.3750 0.3750 0.1250 * Electronic eigenvalue no. 95: 887.04333048559 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B3uW fxzz L B2uW fxxy L B2uW fyyy L B2uW fyzz L B1uW fxxz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.2857 | 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0714 beta 0.7143 | 0.0536 0.0179 0.2857 0.0179 0.0536 0.2857 0.0000 Gross | L B1uW fyyz L Au W fxyz -------------------------------------- alpha | 0.0714 0.1429 beta | 0.0000 0.0000 * Electronic eigenvalue no. 96: 887.04333048545 (Occupation : f = 0.0000) m_j= 5/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW fxxx L B3uW fxyy L B2uW fxxy L B2uW fyyy L B1uW fxxz L B1uW fyyz L Au W fxyz -------------------------------------------------------------------------------------------------------------------------------- alpha 0.8571 | 0.0000 0.0000 0.0000 0.0000 0.2143 0.2143 0.4286 beta 0.1429 | 0.0179 0.0536 0.0536 0.0179 0.0000 0.0000 0.0000 * Electronic eigenvalue no. 97: 1157.3540910924 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py L B1uW pz -------------------------------------------------------------------- alpha 0.3333 | 0.0000 0.0000 0.3333 beta 0.6667 | 0.3333 0.3333 0.0000 * Electronic eigenvalue no. 98: 1256.7563348781 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py ----------------------------------------------------- alpha 0.0000 | 0.0000 0.0000 beta 1.0000 | 0.5000 0.5000 * Electronic eigenvalue no. 99: 1256.7563348784 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py L B1uW pz -------------------------------------------------------------------- alpha 0.6667 | 0.0000 0.0000 0.6667 beta 0.3333 | 0.1667 0.1667 0.0000 * Electronic eigenvalue no.100: 2990.2779336597 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py L B1uW pz -------------------------------------------------------------------- alpha 0.3333 | 0.0000 0.0000 0.3333 beta 0.6667 | 0.3333 0.3333 0.0000 * Electronic eigenvalue no.101: 3255.4789210805 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py ----------------------------------------------------- alpha 0.0000 | 0.0000 0.0000 beta 1.0000 | 0.5000 0.5000 * Electronic eigenvalue no.102: 3255.4789210803 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py L B1uW pz -------------------------------------------------------------------- alpha 0.6667 | 0.0000 0.0000 0.6667 beta 0.3333 | 0.1667 0.1667 0.0000 * Electronic eigenvalue no.103: 7244.3109798262 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py L B1uW pz -------------------------------------------------------------------- alpha 0.3333 | 0.0000 0.0000 0.3333 beta 0.6667 | 0.3333 0.3333 0.0000 * Electronic eigenvalue no.104: 7947.8887182181 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py ----------------------------------------------------- alpha 0.0000 | 0.0000 0.0000 beta 1.0000 | 0.5000 0.5000 * Electronic eigenvalue no.105: 7947.8887182179 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py L B1uW pz -------------------------------------------------------------------- alpha 0.6667 | 0.0000 0.0000 0.6667 beta 0.3333 | 0.1667 0.1667 0.0000 * Electronic eigenvalue no.106: 16607.819134406 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py L B1uW pz -------------------------------------------------------------------- alpha 0.3333 | 0.0000 0.0000 0.3333 beta 0.6667 | 0.3333 0.3333 0.0000 * Electronic eigenvalue no.107: 18411.394414928 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py L B1uW pz -------------------------------------------------------------------- alpha 0.6667 | 0.0000 0.0000 0.6667 beta 0.3333 | 0.1667 0.1667 0.0000 * Electronic eigenvalue no.108: 18411.394414928 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py ----------------------------------------------------- alpha 0.0000 | 0.0000 0.0000 beta 1.0000 | 0.5000 0.5000 * Electronic eigenvalue no.109: 36635.968855499 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py L B1uW pz -------------------------------------------------------------------- alpha 0.3333 | 0.0000 0.0000 0.3333 beta 0.6667 | 0.3333 0.3333 0.0000 * Electronic eigenvalue no.110: 41080.536386213 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py ----------------------------------------------------- alpha 0.0000 | 0.0000 0.0000 beta 1.0000 | 0.5000 0.5000 * Electronic eigenvalue no.111: 41080.536386213 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py L B1uW pz -------------------------------------------------------------------- alpha 0.6667 | 0.0000 0.0000 0.6667 beta 0.3333 | 0.1667 0.1667 0.0000 * Electronic eigenvalue no.112: 80150.090492529 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py L B1uW pz -------------------------------------------------------------------- alpha 0.3333 | 0.0000 0.0000 0.3333 beta 0.6667 | 0.3333 0.3333 0.0000 * Electronic eigenvalue no.113: 90989.952209048 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py ----------------------------------------------------- alpha 0.0000 | 0.0000 0.0000 beta 1.0000 | 0.5000 0.5000 * Electronic eigenvalue no.114: 90989.952209048 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py L B1uW pz -------------------------------------------------------------------- alpha 0.6667 | 0.0000 0.0000 0.6667 beta 0.3333 | 0.1667 0.1667 0.0000 * Electronic eigenvalue no.115: 181636.37070724 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py L B1uW pz -------------------------------------------------------------------- alpha 0.3333 | 0.0000 0.0000 0.3333 beta 0.6667 | 0.3333 0.3333 0.0000 * Electronic eigenvalue no.116: 208947.12321374 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py ----------------------------------------------------- alpha 0.0000 | 0.0000 0.0000 beta 1.0000 | 0.5000 0.5000 * Electronic eigenvalue no.117: 208947.12321375 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py L B1uW pz -------------------------------------------------------------------- alpha 0.6667 | 0.0000 0.0000 0.6667 beta 0.3333 | 0.1667 0.1667 0.0000 * Electronic eigenvalue no.118: 461484.24970209 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py L B1uW pz -------------------------------------------------------------------- alpha 0.3333 | 0.0000 0.0000 0.3333 beta 0.6667 | 0.3333 0.3333 0.0000 * Electronic eigenvalue no.119: 538497.53356418 (Occupation : f = 0.0000) m_j= -3/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py ----------------------------------------------------- alpha 0.0000 | 0.0000 0.0000 beta 1.0000 | 0.5000 0.5000 * Electronic eigenvalue no.120: 538497.53356419 (Occupation : f = 0.0000) m_j= 1/2 ========================================================================================== * Gross populations greater than 0.00010 Gross Total | L B3uW px L B2uW py L B1uW pz -------------------------------------------------------------------- alpha 0.6667 | 0.0000 0.0000 0.6667 beta 0.3333 | 0.1667 0.1667 0.0000 ** Total gross population of fermion ircop E1u ** Gross Total | L B3uW px L B3uW fxxx L B3uW fxyy L B3uW fxzz L B2uW py L B2uW fxxy L B2uW fyyy -------------------------------------------------------------------------------------------------------------------------------- total 40.00000 | 8.66667 0.80000 1.60000 1.60000 8.66667 1.60000 0.80000 Gross | L B2uW fyzz L B1uW pz L B1uW fxxz L B1uW fyyz L B1uW fzzz L Au W fxyz -------------------------------------------------------------------------------------------------- total | 1.60000 8.66667 1.60000 1.60000 0.80000 2.00000 *** Total gross population *** Gross Total | L Ag W s L Ag W dxx L Ag W dyy L Ag W dzz L B3uW px L B3uW fxxx L B3uW fxyy -------------------------------------------------------------------------------------------------------------------------------- total 74.00000 | 10.00000 3.20000 3.20000 3.20000 8.66667 0.80000 1.60000 Gross | L B3uW fxzz L B2uW py L B2uW fxxy L B2uW fyyy L B2uW fyzz L B1gW dxy L B1uW pz L B1uW fxxz -------------------------------------------------------------------------------------------------------------------------------- total | 1.60000 8.66667 1.60000 0.80000 1.60000 4.80000 8.66667 1.60000 Gross | L B1uW fyyz L B1uW fzzz L B2gW dxz L B3gW dyz L Au W fxyz ----------------------------------------------------------------------------------- total | 1.60000 0.80000 4.80000 4.80000 2.00000 ***************************************************** ********** E N D of D I R A C output ********** ***************************************************** Date and time (Linux) : Thu Aug 21 17:31:14 2014 Host name : comp04 Dynamical Memory Usage Summary Mean allocation size (Mb) : 327.82 Largest 10 allocations 2288.82 Mb at subroutine pamana_+0xa3 for WORK in PAMANA 2288.82 Mb at subroutine psidhf_+0xb4 for WORK in PSIDHF 2288.82 Mb at subroutine pamset_+0x19f8 for WORK in PAMSET - 2 2288.82 Mb at subroutine gmotra_+0x3f59 for WORK in GMOTRA - part 2 2288.82 Mb at subroutine gmotra_+0x63a4 for WORK in GMOTRA 2288.82 Mb at subroutine pamset_+0xb1 for WORK in PAMSET - 1 2288.82 Mb at subroutine MAIN__+0x2a4 for test allocation of work array in DIRAC mai 4.80 Mb at subroutine butobs_no_work_+0x9a for buf in butobs 4.80 Mb at subroutine butobs_no_work_+0x9a for buf in butobs 4.80 Mb at subroutine butobs_no_work_+0x9a for buf in butobs Peak memory usage (Mb) : 2289.00 reached at subroutine : butobs_no_work_+0x9a for variable : buf in butobs MEMGET high-water mark: 0.00 MB ***************************************************** >>>> Node 0, utime: 1090, stime: 30, minflt: 47071, majflt: 2, nvcsw: 6662, nivcsw: 14250562, maxrss: 233384 >>>> Total WALL time used in DIRAC: 1min44s